Molecule SMILES: CC1CCC2CC1C2=O
Rotational constants A, B, C (GHz): 2.11946, 1.82252, 1.43361
Dipole moment mu (Debye): 2.956
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1043.7476
Zero-point vibrational energy (Hartree): 0.184663
Internal energy at 0 K (Hartree): -387.11335
Internal energy at 298.15 K (Hartree): -387.105302
Enthalpy at 298.15 K (Hartree): -387.104358
Free energy at 298.15 K (Hartree): -387.145615
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -2052.7821143711
Atomization energy at 298.15 K (kcal/mol): -2066.3965496351
Atomization enthalpy at 298.15 K (kcal/mol): -2078.251449663
Atomization free energy at 298.15 K (kcal/mol): -1910.4028323071