Molecule SMILES: OC1COC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.92358, 1.49353, 1.11215
Dipole moment mu (Debye): 1.4061
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1083.8031
Zero-point vibrational energy (Hartree): 0.135239
Internal energy at 0 K (Hartree): -458.964382
Internal energy at 298.15 K (Hartree): -458.95626
Enthalpy at 298.15 K (Hartree): -458.955316
Free energy at 298.15 K (Hartree): -458.997108
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1686.6368879611
Atomization energy at 298.15 K (kcal/mol): -1696.649421565
Atomization enthalpy at 298.15 K (kcal/mol): -1706.132337573
Atomization free energy at 298.15 K (kcal/mol): -1570.7767637461