Molecule SMILES: OC1CC1C1=NNC=C1
Rotational constants A, B, C (GHz): 3.88027, 1.13819, 1.00009
Dipole moment mu (Debye): 2.0685
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1189.0001
Zero-point vibrational energy (Hartree): 0.137945
Internal energy at 0 K (Hartree): -418.008593
Internal energy at 298.15 K (Hartree): -418.000722
Enthalpy at 298.15 K (Hartree): -417.999778
Free energy at 298.15 K (Hartree): -418.04132
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1690.1804312841
Atomization energy at 298.15 K (kcal/mol): -1700.350469647
Atomization enthalpy at 298.15 K (kcal/mol): -1709.833385655
Atomization free energy at 298.15 K (kcal/mol): -1574.216768084