Molecule SMILES: O=C1CCC=C1C1CN1
Rotational constants A, B, C (GHz): 3.3001, 1.30685, 1.01568
Dipole moment mu (Debye): 3.8552
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1180.6116
Zero-point vibrational energy (Hartree): 0.149377
Internal energy at 0 K (Hartree): -401.96467
Internal energy at 298.15 K (Hartree): -401.956686
Enthalpy at 298.15 K (Hartree): -401.955742
Free energy at 298.15 K (Hartree): -401.997701
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1811.2225248211
Atomization energy at 298.15 K (kcal/mol): -1822.21083492
Atomization enthalpy at 298.15 K (kcal/mol): -1832.286746933
Atomization free energy at 298.15 K (kcal/mol): -1689.0722503901