Molecule SMILES: O=C1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 5.64996, 1.22771, 1.16525
Dipole moment mu (Debye): 3.6025
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1028.0601
Zero-point vibrational energy (Hartree): 0.129444
Internal energy at 0 K (Hartree): -383.722958
Internal energy at 298.15 K (Hartree): -383.715588
Enthalpy at 298.15 K (Hartree): -383.714644
Free energy at 298.15 K (Hartree): -383.755161
Heat capacity at 298.15 K (cal/mol K): 27.221
Atomization energy at 0 K (kcal/mol): -1575.6650588561
Atomization energy at 298.15 K (kcal/mol): -1585.260926484
Atomization enthalpy at 298.15 K (kcal/mol): -1594.151473996
Atomization free energy at 298.15 K (kcal/mol): -1468.859889511