Molecule SMILES: CC1C2CCC2(C)C1=O
Rotational constants A, B, C (GHz): 2.14963, 1.62273, 1.23222
Dipole moment mu (Debye): 2.7177
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1144.1671
Zero-point vibrational energy (Hartree): 0.181309
Internal energy at 0 K (Hartree): -387.096697
Internal energy at 298.15 K (Hartree): -387.087389
Enthalpy at 298.15 K (Hartree): -387.086445
Free energy at 298.15 K (Hartree): -387.130974
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -2042.3322069941
Atomization energy at 298.15 K (kcal/mol): -2055.1559809181
Atomization enthalpy at 298.15 K (kcal/mol): -2067.010880946
Atomization free energy at 298.15 K (kcal/mol): -1901.2154730381