Molecule SMILES: CC1C2C3N1C2C3=NO
Rotational constants A, B, C (GHz): 5.20404, 1.0194, 0.95079
Dipole moment mu (Debye): 2.0623
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1250.4438
Zero-point vibrational energy (Hartree): 0.13508
Internal energy at 0 K (Hartree): -417.853925
Internal energy at 298.15 K (Hartree): -417.846069
Enthalpy at 298.15 K (Hartree): -417.845125
Free energy at 298.15 K (Hartree): -417.886171
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1593.1248692721
Atomization energy at 298.15 K (kcal/mol): -1603.3043202701
Atomization enthalpy at 298.15 K (kcal/mol): -1612.787236278
Atomization free energy at 298.15 K (kcal/mol): -1476.859374243