Molecule SMILES: CC1CC2CC(=O)C12C
Rotational constants A, B, C (GHz): 1.95777, 1.62357, 1.50615
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1086.5014
Zero-point vibrational energy (Hartree): 0.181115
Internal energy at 0 K (Hartree): -387.096805
Internal energy at 298.15 K (Hartree): -387.087632
Enthalpy at 298.15 K (Hartree): -387.086688
Free energy at 298.15 K (Hartree): -387.130603
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -2042.3999779661
Atomization energy at 298.15 K (kcal/mol): -2055.3084656051
Atomization enthalpy at 298.15 K (kcal/mol): -2067.163365633
Atomization free energy at 298.15 K (kcal/mol): -1900.9826671991