Molecule SMILES: CC1(CC1)CCC=O
Rotational constants A, B, C (GHz): 4.76384, 0.93148, 0.8662
Dipole moment mu (Debye): 2.7851
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1362.6732
Zero-point vibrational energy (Hartree): 0.174901
Internal energy at 0 K (Hartree): -349.008067
Internal energy at 298.15 K (Hartree): -348.998873
Enthalpy at 298.15 K (Hartree): -348.997928
Free energy at 298.15 K (Hartree): -349.042721
Heat capacity at 298.15 K (cal/mol K): 33.086
Atomization energy at 0 K (kcal/mol): -1890.564135272
Atomization energy at 298.15 K (kcal/mol): -1902.5702649691
Atomization enthalpy at 298.15 K (kcal/mol): -1913.832168992
Atomization free energy at 298.15 K (kcal/mol): -1758.811090614