Molecule SMILES: O=C(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.99979, 1.4425, 1.25085
Dipole moment mu (Debye): 2.1136
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 996.6044
Zero-point vibrational energy (Hartree): 0.129784
Internal energy at 0 K (Hartree): -383.720281
Internal energy at 298.15 K (Hartree): -383.712621
Enthalpy at 298.15 K (Hartree): -383.711677
Free energy at 298.15 K (Hartree): -383.752975
Heat capacity at 298.15 K (cal/mol K): 27.658
Atomization energy at 0 K (kcal/mol): -1573.9852172631
Atomization energy at 298.15 K (kcal/mol): -1583.399107281
Atomization enthalpy at 298.15 K (kcal/mol): -1592.289654793
Atomization free energy at 298.15 K (kcal/mol): -1467.4881548371