Molecule SMILES: CC1CC2CC(=O)C2C1
Rotational constants A, B, C (GHz): 2.39299, 1.54092, 1.35855
Dipole moment mu (Debye): 2.8356
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1079.6097
Zero-point vibrational energy (Hartree): 0.183521
Internal energy at 0 K (Hartree): -387.120361
Internal energy at 298.15 K (Hartree): -387.112083
Enthalpy at 298.15 K (Hartree): -387.111139
Free energy at 298.15 K (Hartree): -387.153143
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -2057.1815799701
Atomization energy at 298.15 K (kcal/mol): -2070.6516881641
Atomization enthalpy at 298.15 K (kcal/mol): -2082.506588192
Atomization free energy at 298.15 K (kcal/mol): -1915.1267200591