Molecule SMILES: O=C1C=C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.31121, 1.71055, 1.5109
Dipole moment mu (Debye): 2.2027
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1447
Electronic spatial extent r2 (Bohr^2): 837.7149
Zero-point vibrational energy (Hartree): 0.102052
Internal energy at 0 K (Hartree): -399.431501
Internal energy at 298.15 K (Hartree): -399.425753
Enthalpy at 298.15 K (Hartree): -399.424808
Free energy at 298.15 K (Hartree): -399.461453
Heat capacity at 298.15 K (cal/mol K): 23.974
Atomization energy at 0 K (kcal/mol): -1477.3394186281
Atomization energy at 298.15 K (kcal/mol): -1486.176627875
Atomization enthalpy at 298.15 K (kcal/mol): -1493.879928359
Atomization free energy at 298.15 K (kcal/mol): -1379.9989675301