Molecule SMILES: O=C1OC2(CC12)C1CO1
Rotational constants A, B, C (GHz): 4.79057, 1.07985, 1.00748
Dipole moment mu (Debye): 3.3477
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1152.308
Zero-point vibrational energy (Hartree): 0.111866
Internal energy at 0 K (Hartree): -457.731215
Internal energy at 298.15 K (Hartree): -457.723777
Enthalpy at 298.15 K (Hartree): -457.722832
Free energy at 298.15 K (Hartree): -457.763695
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1540.6651168721
Atomization energy at 298.15 K (kcal/mol): -1549.3297611441
Atomization enthalpy at 298.15 K (kcal/mol): -1557.626057633
Atomization free energy at 298.15 K (kcal/mol): -1438.0215872151