Molecule SMILES: CC12C3OC(C1=O)C23O
Rotational constants A, B, C (GHz): 2.11215, 1.8877, 1.51059
Dipole moment mu (Debye): 3.8919
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 943.5186
Zero-point vibrational energy (Hartree): 0.110531
Internal energy at 0 K (Hartree): -457.700768
Internal energy at 298.15 K (Hartree): -457.692809
Enthalpy at 298.15 K (Hartree): -457.691864
Free energy at 298.15 K (Hartree): -457.733157
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1521.5593503491
Atomization energy at 298.15 K (kcal/mol): -1529.8970624321
Atomization enthalpy at 298.15 K (kcal/mol): -1538.1933589211
Atomization free energy at 298.15 K (kcal/mol): -1418.8587173731