Molecule SMILES: CC1OC=NC1C1CN1
Rotational constants A, B, C (GHz): 2.83465, 1.44546, 1.1393
Dipole moment mu (Debye): 1.8605
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1113.5141
Zero-point vibrational energy (Hartree): 0.161238
Internal energy at 0 K (Hartree): -419.195357
Internal energy at 298.15 K (Hartree): -419.187101
Enthalpy at 298.15 K (Hartree): -419.186156
Free energy at 298.15 K (Hartree): -419.228868
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1807.033902246
Atomization energy at 298.15 K (kcal/mol): -1818.739455132
Atomization enthalpy at 298.15 K (kcal/mol): -1829.407735641
Atomization free energy at 298.15 K (kcal/mol): -1678.19124433