Molecule SMILES: CC1(CCCO1)C=O
Rotational constants A, B, C (GHz): 2.90267, 1.8869, 1.58324
Dipole moment mu (Debye): 2.0813
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 902.1824
Zero-point vibrational energy (Hartree): 0.152729
Internal energy at 0 K (Hartree): -384.963366
Internal energy at 298.15 K (Hartree): -384.955099
Enthalpy at 298.15 K (Hartree): -384.954155
Free energy at 298.15 K (Hartree): -384.996584
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1726.1806226141
Atomization energy at 298.15 K (kcal/mol): -1736.9907201571
Atomization enthalpy at 298.15 K (kcal/mol): -1747.067259679
Atomization free energy at 298.15 K (kcal/mol): -1606.641413132