Molecule SMILES: O=CNC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.3549, 1.3033, 1.22374
Dipole moment mu (Debye): 2.5967
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1009.3692
Zero-point vibrational energy (Hartree): 0.112687
Internal energy at 0 K (Hartree): -416.696503
Internal energy at 298.15 K (Hartree): -416.689431
Enthalpy at 298.15 K (Hartree): -416.688487
Free energy at 298.15 K (Hartree): -416.7288
Heat capacity at 298.15 K (cal/mol K): 26.829
Atomization energy at 0 K (kcal/mol): -1494.683767388
Atomization energy at 298.15 K (kcal/mol): -1503.578079954
Atomization enthalpy at 298.15 K (kcal/mol): -1511.875003952
Atomization free energy at 298.15 K (kcal/mol): -1391.82123709