Molecule SMILES: CC12CN3C(C13)C2=NO
Rotational constants A, B, C (GHz): 2.76163, 1.55388, 1.17988
Dipole moment mu (Debye): 1.543
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1063.0966
Zero-point vibrational energy (Hartree): 0.135302
Internal energy at 0 K (Hartree): -417.89426
Internal energy at 298.15 K (Hartree): -417.886315
Enthalpy at 298.15 K (Hartree): -417.885371
Free energy at 298.15 K (Hartree): -417.926463
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1618.435444787
Atomization energy at 298.15 K (kcal/mol): -1628.5590474841
Atomization enthalpy at 298.15 K (kcal/mol): -1638.041963492
Atomization free energy at 298.15 K (kcal/mol): -1502.1429668711