Molecule SMILES: O=C1C=C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.0467, 1.12425, 0.94618
Dipole moment mu (Debye): 2.6823
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1171.3699
Zero-point vibrational energy (Hartree): 0.100268
Internal energy at 0 K (Hartree): -399.501512
Internal energy at 298.15 K (Hartree): -399.494192
Enthalpy at 298.15 K (Hartree): -399.493248
Free energy at 298.15 K (Hartree): -399.533938
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1521.2719512271
Atomization energy at 298.15 K (kcal/mol): -1529.122716326
Atomization enthalpy at 298.15 K (kcal/mol): -1536.826644319
Atomization free energy at 298.15 K (kcal/mol): -1425.483957395