Molecule SMILES: CC1CC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.59987, 1.49754, 1.1176
Dipole moment mu (Debye): 2.8622
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1160.8507
Zero-point vibrational energy (Hartree): 0.183798
Internal energy at 0 K (Hartree): -387.118208
Internal energy at 298.15 K (Hartree): -387.109679
Enthalpy at 298.15 K (Hartree): -387.108734
Free energy at 298.15 K (Hartree): -387.151556
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -2055.830553093
Atomization energy at 298.15 K (kcal/mol): -2069.1431565281
Atomization enthalpy at 298.15 K (kcal/mol): -2080.997429047
Atomization free energy at 298.15 K (kcal/mol): -1914.1308632761