Molecule SMILES: CCC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.4261, 1.24039, 1.11423
Dipole moment mu (Debye): 3.1413
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1125.3475
Zero-point vibrational energy (Hartree): 0.152152
Internal energy at 0 K (Hartree): -384.953105
Internal energy at 298.15 K (Hartree): -384.944535
Enthalpy at 298.15 K (Hartree): -384.943591
Free energy at 298.15 K (Hartree): -384.986591
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1719.7417527651
Atomization energy at 298.15 K (kcal/mol): -1730.361715081
Atomization enthalpy at 298.15 K (kcal/mol): -1740.438254603
Atomization free energy at 298.15 K (kcal/mol): -1600.370715695