Molecule SMILES: O=C1OC2CC1C21CO1
Rotational constants A, B, C (GHz): 3.16876, 1.57821, 1.39139
Dipole moment mu (Debye): 5.4549
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 941.4682
Zero-point vibrational energy (Hartree): 0.113531
Internal energy at 0 K (Hartree): -457.745683
Internal energy at 298.15 K (Hartree): -457.739066
Enthalpy at 298.15 K (Hartree): -457.738122
Free energy at 298.15 K (Hartree): -457.776698
Heat capacity at 298.15 K (cal/mol K): 26.229
Atomization energy at 0 K (kcal/mol): -1549.7439170841
Atomization energy at 298.15 K (kcal/mol): -1558.923746245
Atomization enthalpy at 298.15 K (kcal/mol): -1567.220670243
Atomization free energy at 298.15 K (kcal/mol): -1446.1810867421