Molecule SMILES: CC12CN1C1C2NC1=O
Rotational constants A, B, C (GHz): 3.96918, 1.36473, 1.23817
Dipole moment mu (Debye): 4.252
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1033.0509
Zero-point vibrational energy (Hartree): 0.136391
Internal energy at 0 K (Hartree): -417.969064
Internal energy at 298.15 K (Hartree): -417.961459
Enthalpy at 298.15 K (Hartree): -417.960515
Free energy at 298.15 K (Hartree): -418.000892
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1665.375628023
Atomization energy at 298.15 K (kcal/mol): -1675.71258378
Atomization enthalpy at 298.15 K (kcal/mol): -1685.195499788
Atomization free energy at 298.15 K (kcal/mol): -1548.8478342321