Molecule SMILES: OC1C=C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.90231, 1.68141, 1.5491
Dipole moment mu (Debye): 2.3964
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 869.9153
Zero-point vibrational energy (Hartree): 0.125152
Internal energy at 0 K (Hartree): -400.599992
Internal energy at 298.15 K (Hartree): -400.593589
Enthalpy at 298.15 K (Hartree): -400.592645
Free energy at 298.15 K (Hartree): -400.630501
Heat capacity at 298.15 K (cal/mol K): 26.629
Atomization energy at 0 K (kcal/mol): -1582.7264176331
Atomization energy at 298.15 K (kcal/mol): -1592.9297139731
Atomization enthalpy at 298.15 K (kcal/mol): -1601.819633976
Atomization free energy at 298.15 K (kcal/mol): -1472.3645272761