Molecule SMILES: O=C1C2C3C2C2C3CN12
Rotational constants A, B, C (GHz): 3.04085, 2.19365, 1.68538
Dipole moment mu (Debye): 4.3839
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 818.0098
Zero-point vibrational energy (Hartree): 0.127529
Internal energy at 0 K (Hartree): -400.712563
Internal energy at 298.15 K (Hartree): -400.706762
Enthalpy at 298.15 K (Hartree): -400.705818
Free energy at 298.15 K (Hartree): -400.74254
Heat capacity at 298.15 K (cal/mol K): 24.63
Atomization energy at 0 K (kcal/mol): -1653.3657332721
Atomization energy at 298.15 K (kcal/mol): -1663.9467900301
Atomization enthalpy at 298.15 K (kcal/mol): -1672.836710033
Atomization free energy at 298.15 K (kcal/mol): -1542.670008127