Molecule SMILES: CN1CC1C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.30709, 0.86523, 0.77334
Dipole moment mu (Debye): 2.3729
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1478.838
Zero-point vibrational energy (Hartree): 0.169302
Internal energy at 0 K (Hartree): -403.121041
Internal energy at 298.15 K (Hartree): -403.111963
Enthalpy at 298.15 K (Hartree): -403.111019
Free energy at 298.15 K (Hartree): -403.155665
Heat capacity at 298.15 K (cal/mol K): 33.71
Atomization energy at 0 K (kcal/mol): -1909.004114746
Atomization energy at 298.15 K (kcal/mol): -1921.0830354871
Atomization enthalpy at 298.15 K (kcal/mol): -1932.34493951
Atomization free energy at 298.15 K (kcal/mol): -1774.48250038