Molecule SMILES: CC12NC1C1(NC21)C=O
Rotational constants A, B, C (GHz): 3.88369, 1.15983, 1.1377
Dipole moment mu (Debye): 4.1807
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1132.0726
Zero-point vibrational energy (Hartree): 0.134608
Internal energy at 0 K (Hartree): -417.912682
Internal energy at 298.15 K (Hartree): -417.904625
Enthalpy at 298.15 K (Hartree): -417.90368
Free energy at 298.15 K (Hartree): -417.945041
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1629.995415585
Atomization energy at 298.15 K (kcal/mol): -1640.048737274
Atomization enthalpy at 298.15 K (kcal/mol): -1649.531025773
Atomization free energy at 298.15 K (kcal/mol): -1513.800829073