Molecule SMILES: CN1CCC1C=O
Rotational constants A, B, C (GHz): 4.46999, 2.00044, 1.50109
Dipole moment mu (Debye): 2.8429
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 822.145
Zero-point vibrational energy (Hartree): 0.135753
Internal energy at 0 K (Hartree): -325.758113
Internal energy at 298.15 K (Hartree): -325.750714
Enthalpy at 298.15 K (Hartree): -325.74977
Free energy at 298.15 K (Hartree): -325.78988
Heat capacity at 298.15 K (cal/mol K): 26.07
Atomization energy at 0 K (kcal/mol): -1489.302250204
Atomization energy at 298.15 K (kcal/mol): -1498.879292562
Atomization enthalpy at 298.15 K (kcal/mol): -1507.770467583
Atomization free energy at 298.15 K (kcal/mol): -1384.613041207