Molecule SMILES: CC12CC1C(=N)N2C=O
Rotational constants A, B, C (GHz): 2.47385, 1.56938, 1.12606
Dipole moment mu (Debye): 5.0813
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1102.4316
Zero-point vibrational energy (Hartree): 0.135438
Internal energy at 0 K (Hartree): -418.007467
Internal energy at 298.15 K (Hartree): -417.999037
Enthalpy at 298.15 K (Hartree): -417.998093
Free energy at 298.15 K (Hartree): -418.040613
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1689.4738561501
Atomization energy at 298.15 K (kcal/mol): -1699.293116982
Atomization enthalpy at 298.15 K (kcal/mol): -1708.77603299
Atomization free energy at 298.15 K (kcal/mol): -1573.7731192211