Molecule SMILES: OC1CN=C(C1)N1CC1
Rotational constants A, B, C (GHz): 3.56373, 1.09727, 0.98949
Dipole moment mu (Debye): 1.6594
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1254.3764
Zero-point vibrational energy (Hartree): 0.160297
Internal energy at 0 K (Hartree): -419.191114
Internal energy at 298.15 K (Hartree): -419.182732
Enthalpy at 298.15 K (Hartree): -419.181787
Free energy at 298.15 K (Hartree): -419.22452
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1804.3713815591
Atomization energy at 298.15 K (kcal/mol): -1815.997868311
Atomization enthalpy at 298.15 K (kcal/mol): -1826.66614882
Atomization free energy at 298.15 K (kcal/mol): -1675.462835198