Molecule SMILES: CCC1C(=O)CC1(C)C
Rotational constants A, B, C (GHz): 2.10631, 1.3196, 1.02057
Dipole moment mu (Debye): 2.7881
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1326.1181
Zero-point vibrational energy (Hartree): 0.203051
Internal energy at 0 K (Hartree): -388.316834
Internal energy at 298.15 K (Hartree): -388.306509
Enthalpy at 298.15 K (Hartree): -388.305565
Free energy at 298.15 K (Hartree): -388.351858
Heat capacity at 298.15 K (cal/mol K): 38.783
Atomization energy at 0 K (kcal/mol): -2180.127535813
Atomization energy at 298.15 K (kcal/mol): -2194.0902385721
Atomization enthalpy at 298.15 K (kcal/mol): -2207.13113061
Atomization free energy at 298.15 K (kcal/mol): -2026.108589308