Molecule SMILES: C1CC(=O)C2(C1)CCC2
Rotational constants A, B, C (GHz): 2.58494, 1.52085, 1.16958
Dipole moment mu (Debye): 2.6722
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1137.3451
Zero-point vibrational energy (Hartree): 0.183916
Internal energy at 0 K (Hartree): -387.121457
Internal energy at 298.15 K (Hartree): -387.113176
Enthalpy at 298.15 K (Hartree): -387.112231
Free energy at 298.15 K (Hartree): -387.154563
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -2057.8693298341
Atomization energy at 298.15 K (kcal/mol): -2071.3375555011
Atomization enthalpy at 298.15 K (kcal/mol): -2083.19182802
Atomization free energy at 298.15 K (kcal/mol): -1916.017782839