Molecule SMILES: O=C1CCCC1C1CN1
Rotational constants A, B, C (GHz): 2.9198, 1.23667, 0.9207
Dipole moment mu (Debye): 2.8591
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1283.1857
Zero-point vibrational energy (Hartree): 0.172181
Internal energy at 0 K (Hartree): -403.155086
Internal energy at 298.15 K (Hartree): -403.146619
Enthalpy at 298.15 K (Hartree): -403.145675
Free energy at 298.15 K (Hartree): -403.189038
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1930.367658651
Atomization energy at 298.15 K (kcal/mol): -1942.829987391
Atomization enthalpy at 298.15 K (kcal/mol): -1954.091891414
Atomization free energy at 298.15 K (kcal/mol): -1795.4243582371