Molecule SMILES: CC1C2NC2CC1=NO
Rotational constants A, B, C (GHz): 2.5629, 1.47724, 1.05972
Dipole moment mu (Debye): 2.0018
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1157.0887
Zero-point vibrational energy (Hartree): 0.159977
Internal energy at 0 K (Hartree): -419.15949
Internal energy at 298.15 K (Hartree): -419.151096
Enthalpy at 298.15 K (Hartree): -419.150151
Free energy at 298.15 K (Hartree): -419.192347
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -1784.5270369431
Atomization energy at 298.15 K (kcal/mol): -1796.1459935871
Atomization enthalpy at 298.15 K (kcal/mol): -1806.814274096
Atomization free energy at 298.15 K (kcal/mol): -1655.273988141