Molecule SMILES: OC1C2C3C4C=C1C2N34
Rotational constants A, B, C (GHz): 3.59447, 1.8537, 1.68543
Dipole moment mu (Debye): 2.9289
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 830.7493
Zero-point vibrational energy (Hartree): 0.125724
Internal energy at 0 K (Hartree): -400.624889
Internal energy at 298.15 K (Hartree): -400.618612
Enthalpy at 298.15 K (Hartree): -400.617668
Free energy at 298.15 K (Hartree): -400.655188
Heat capacity at 298.15 K (cal/mol K): 26.284
Atomization energy at 0 K (kcal/mol): -1598.3495092061
Atomization energy at 298.15 K (kcal/mol): -1608.63187168
Atomization enthalpy at 298.15 K (kcal/mol): -1617.521791683
Atomization free energy at 298.15 K (kcal/mol): -1487.855841959