Molecule SMILES: CC1C(=NO)C2NC12C
Rotational constants A, B, C (GHz): 2.92607, 1.22683, 1.04744
Dipole moment mu (Debye): 2.2341
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1215.742
Zero-point vibrational energy (Hartree): 0.157594
Internal energy at 0 K (Hartree): -419.125577
Internal energy at 298.15 K (Hartree): -419.116342
Enthalpy at 298.15 K (Hartree): -419.115398
Free energy at 298.15 K (Hartree): -419.159143
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1763.2463242261
Atomization energy at 298.15 K (kcal/mol): -1774.337545801
Atomization enthalpy at 298.15 K (kcal/mol): -1785.0064538191
Atomization free energy at 298.15 K (kcal/mol): -1634.438179305