Molecule SMILES: CC1=CN2CC2C1=NO
Rotational constants A, B, C (GHz): 2.89456, 1.4956, 1.06093
Dipole moment mu (Debye): 1.0862
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1115.3395
Zero-point vibrational energy (Hartree): 0.136184
Internal energy at 0 K (Hartree): -417.953037
Internal energy at 298.15 K (Hartree): -417.944965
Enthalpy at 298.15 K (Hartree): -417.944021
Free energy at 298.15 K (Hartree): -417.985358
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1655.31854128
Atomization energy at 298.15 K (kcal/mol): -1665.3624503341
Atomization enthalpy at 298.15 K (kcal/mol): -1674.845366342
Atomization free energy at 298.15 K (kcal/mol): -1539.1001094261