Molecule SMILES: CC1C2N1CC2=NO
Rotational constants A, B, C (GHz): 4.32119, 1.42625, 1.36163
Dipole moment mu (Debye): 1.1958
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 957.7303
Zero-point vibrational energy (Hartree): 0.129956
Internal energy at 0 K (Hartree): -379.828433
Internal energy at 298.15 K (Hartree): -379.820845
Enthalpy at 298.15 K (Hartree): -379.819901
Free energy at 298.15 K (Hartree): -379.860187
Heat capacity at 298.15 K (cal/mol K): 28.636
Atomization energy at 0 K (kcal/mol): -1480.9764607921
Atomization energy at 298.15 K (kcal/mol): -1490.4349039491
Atomization enthalpy at 298.15 K (kcal/mol): -1499.325451461
Atomization free energy at 298.15 K (kcal/mol): -1373.52934974