Molecule SMILES: CC1CC2(C)CC2C1=O
Rotational constants A, B, C (GHz): 2.63264, 1.39601, 1.13815
Dipole moment mu (Debye): 3.1659
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1181.0732
Zero-point vibrational energy (Hartree): 0.18249
Internal energy at 0 K (Hartree): -387.124534
Internal energy at 298.15 K (Hartree): -387.11561
Enthalpy at 298.15 K (Hartree): -387.114666
Free energy at 298.15 K (Hartree): -387.157915
Heat capacity at 298.15 K (cal/mol K): 34.466
Atomization energy at 0 K (kcal/mol): -2059.800175027
Atomization energy at 298.15 K (kcal/mol): -2072.8649124071
Atomization enthalpy at 298.15 K (kcal/mol): -2084.719812435
Atomization free energy at 298.15 K (kcal/mol): -1918.1211930071