Molecule SMILES: O=C1NC2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.84705, 1.74665, 1.53773
Dipole moment mu (Debye): 3.9148
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 863.7335
Zero-point vibrational energy (Hartree): 0.128032
Internal energy at 0 K (Hartree): -400.737586
Internal energy at 298.15 K (Hartree): -400.731725
Enthalpy at 298.15 K (Hartree): -400.730781
Free energy at 298.15 K (Hartree): -400.767598
Heat capacity at 298.15 K (cal/mol K): 25.087
Atomization energy at 0 K (kcal/mol): -1669.067890979
Atomization energy at 298.15 K (kcal/mol): -1679.611297197
Atomization enthalpy at 298.15 K (kcal/mol): -1688.5012172
Atomization free energy at 298.15 K (kcal/mol): -1558.3941286491