Molecule SMILES: CC1CC2N1CC2=NO
Rotational constants A, B, C (GHz): 3.39759, 1.09945, 1.00937
Dipole moment mu (Debye): 1.3151
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1248.6657
Zero-point vibrational energy (Hartree): 0.158729
Internal energy at 0 K (Hartree): -419.117325
Internal energy at 298.15 K (Hartree): -419.108735
Enthalpy at 298.15 K (Hartree): -419.107791
Free energy at 298.15 K (Hartree): -419.151061
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1758.068119958
Atomization energy at 298.15 K (kcal/mol): -1769.5640848381
Atomization enthalpy at 298.15 K (kcal/mol): -1780.2329928561
Atomization free energy at 298.15 K (kcal/mol): -1629.3666515671