Molecule SMILES: CC12CN=C3NC1C23O
Rotational constants A, B, C (GHz): 2.32881, 1.93718, 1.54196
Dipole moment mu (Debye): 3.396
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 938.6301
Zero-point vibrational energy (Hartree): 0.134316
Internal energy at 0 K (Hartree): -417.859917
Internal energy at 298.15 K (Hartree): -417.851958
Enthalpy at 298.15 K (Hartree): -417.851013
Free energy at 298.15 K (Hartree): -417.891677
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1596.8849032
Atomization energy at 298.15 K (kcal/mol): -1606.9997207711
Atomization enthalpy at 298.15 K (kcal/mol): -1616.48200927
Atomization free energy at 298.15 K (kcal/mol): -1480.314438797