Molecule SMILES: C1CC(C1)CCC=O
Rotational constants A, B, C (GHz): 7.26479, 0.77903, 0.74161
Dipole moment mu (Debye): 2.8629
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1522.5524
Zero-point vibrational energy (Hartree): 0.176288
Internal energy at 0 K (Hartree): -349.007642
Internal energy at 298.15 K (Hartree): -348.998889
Enthalpy at 298.15 K (Hartree): -348.997945
Free energy at 298.15 K (Hartree): -349.042204
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1890.297443947
Atomization energy at 298.15 K (kcal/mol): -1902.5803051131
Atomization enthalpy at 298.15 K (kcal/mol): -1913.842836645
Atomization free energy at 298.15 K (kcal/mol): -1758.486668461