Molecule SMILES: CN1C2C3NC2C13C=O
Rotational constants A, B, C (GHz): 2.39946, 1.85589, 1.24218
Dipole moment mu (Debye): 3.8806
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1016.6487
Zero-point vibrational energy (Hartree): 0.134642
Internal energy at 0 K (Hartree): -417.88025
Internal energy at 298.15 K (Hartree): -417.872325
Enthalpy at 298.15 K (Hartree): -417.871381
Free energy at 298.15 K (Hartree): -417.913034
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1609.644043697
Atomization energy at 298.15 K (kcal/mol): -1619.780196574
Atomization enthalpy at 298.15 K (kcal/mol): -1629.263112582
Atomization free energy at 298.15 K (kcal/mol): -1493.71614851