Molecule SMILES: OC1CC2(CC2)CC1=O
Rotational constants A, B, C (GHz): 3.19334, 1.2263, 0.9888
Dipole moment mu (Debye): 2.7195
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1213.9157
Zero-point vibrational energy (Hartree): 0.159062
Internal energy at 0 K (Hartree): -423.044181
Internal energy at 298.15 K (Hartree): -423.035882
Enthalpy at 298.15 K (Hartree): -423.034937
Free energy at 298.15 K (Hartree): -423.077133
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1873.0447115011
Atomization energy at 298.15 K (kcal/mol): -1884.7239090091
Atomization enthalpy at 298.15 K (kcal/mol): -1895.392189518
Atomization free energy at 298.15 K (kcal/mol): -1744.2114662201