Molecule SMILES: OC12CC3C1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.3733, 1.57417, 1.25634
Dipole moment mu (Debye): 2.0132
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1000.0189
Zero-point vibrational energy (Hartree): 0.13546
Internal energy at 0 K (Hartree): -421.722644
Internal energy at 298.15 K (Hartree): -421.715471
Enthalpy at 298.15 K (Hartree): -421.714527
Free energy at 298.15 K (Hartree): -421.753974
Heat capacity at 298.15 K (cal/mol K): 29.2
Atomization energy at 0 K (kcal/mol): -1671.6199700821
Atomization energy at 298.15 K (kcal/mol): -1682.228637236
Atomization enthalpy at 298.15 K (kcal/mol): -1691.711553244
Atomization free energy at 298.15 K (kcal/mol): -1555.1398669751