Molecule SMILES: OC12CC3(C1)OC(=O)C23
Rotational constants A, B, C (GHz): 3.53099, 1.39605, 1.20501
Dipole moment mu (Debye): 4.5207
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1007.61
Zero-point vibrational energy (Hartree): 0.111322
Internal energy at 0 K (Hartree): -457.655691
Internal energy at 298.15 K (Hartree): -457.648394
Enthalpy at 298.15 K (Hartree): -457.647449
Free energy at 298.15 K (Hartree): -457.687403
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1493.2731271561
Atomization energy at 298.15 K (kcal/mol): -1502.0262501971
Atomization enthalpy at 298.15 K (kcal/mol): -1510.3225466861
Atomization free energy at 298.15 K (kcal/mol): -1390.1476705871