Molecule SMILES: CC(=O)C1CCC1O
Rotational constants A, B, C (GHz): 3.11127, 1.76625, 1.38847
Dipole moment mu (Debye): 3.3254
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 956.7142
Zero-point vibrational energy (Hartree): 0.153033
Internal energy at 0 K (Hartree): -384.953104
Internal energy at 298.15 K (Hartree): -384.944861
Enthalpy at 298.15 K (Hartree): -384.943917
Free energy at 298.15 K (Hartree): -384.986052
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1719.7411252561
Atomization energy at 298.15 K (kcal/mol): -1730.566283015
Atomization enthalpy at 298.15 K (kcal/mol): -1740.642822537
Atomization free energy at 298.15 K (kcal/mol): -1600.032488344