Molecule SMILES: O=C1C=C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.23387, 1.73713, 1.54599
Dipole moment mu (Debye): 3.8157
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 830.6004
Zero-point vibrational energy (Hartree): 0.101817
Internal energy at 0 K (Hartree): -399.421456
Internal energy at 298.15 K (Hartree): -399.415613
Enthalpy at 298.15 K (Hartree): -399.414669
Free energy at 298.15 K (Hartree): -399.451451
Heat capacity at 298.15 K (cal/mol K): 24.34
Atomization energy at 0 K (kcal/mol): -1471.036090723
Atomization energy at 298.15 K (kcal/mol): -1479.813686615
Atomization enthalpy at 298.15 K (kcal/mol): -1487.517614608
Atomization free energy at 298.15 K (kcal/mol): -1373.7226225121