Molecule SMILES: O=C1C2C3CN4C3C1C24
Rotational constants A, B, C (GHz): 4.32895, 1.65115, 1.52138
Dipole moment mu (Debye): 2.2481
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 869.1025
Zero-point vibrational energy (Hartree): 0.127483
Internal energy at 0 K (Hartree): -400.693293
Internal energy at 298.15 K (Hartree): -400.687563
Enthalpy at 298.15 K (Hartree): -400.686619
Free energy at 298.15 K (Hartree): -400.723269
Heat capacity at 298.15 K (cal/mol K): 24.285
Atomization energy at 0 K (kcal/mol): -1641.273634842
Atomization energy at 298.15 K (kcal/mol): -1651.8992447391
Atomization enthalpy at 298.15 K (kcal/mol): -1660.789164742
Atomization free energy at 298.15 K (kcal/mol): -1530.577282188