Molecule SMILES: CC1CCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.04948, 1.77781, 1.27979
Dipole moment mu (Debye): 3.1574
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1097.694
Zero-point vibrational energy (Hartree): 0.184356
Internal energy at 0 K (Hartree): -387.11688
Internal energy at 298.15 K (Hartree): -387.108499
Enthalpy at 298.15 K (Hartree): -387.107555
Free energy at 298.15 K (Hartree): -387.149633
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -2054.997221141
Atomization energy at 298.15 K (kcal/mol): -2068.4026959081
Atomization enthalpy at 298.15 K (kcal/mol): -2080.257595936
Atomization free energy at 298.15 K (kcal/mol): -1912.9241634691