Molecule SMILES: C1N2C3C4C=C1C2C34
Rotational constants A, B, C (GHz): 4.04152, 3.12903, 2.5368
Dipole moment mu (Debye): 1.3175
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 611.6733
Zero-point vibrational energy (Hartree): 0.12116
Internal energy at 0 K (Hartree): -325.40414
Internal energy at 298.15 K (Hartree): -325.398973
Enthalpy at 298.15 K (Hartree): -325.398029
Free energy at 298.15 K (Hartree): -325.432823
Heat capacity at 298.15 K (cal/mol K): 22.389
Atomization energy at 0 K (kcal/mol): -1500.351428676
Atomization energy at 298.15 K (kcal/mol): -1510.441773396
Atomization enthalpy at 298.15 K (kcal/mol): -1518.739324903
Atomization free energy at 298.15 K (kcal/mol): -1398.226848962