Molecule SMILES: OC12C=CC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.21047, 2.04694, 1.51011
Dipole moment mu (Debye): 0.898
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 859.2795
Zero-point vibrational energy (Hartree): 0.125401
Internal energy at 0 K (Hartree): -400.675409
Internal energy at 298.15 K (Hartree): -400.669003
Enthalpy at 298.15 K (Hartree): -400.668058
Free energy at 298.15 K (Hartree): -400.705569
Heat capacity at 298.15 K (cal/mol K): 27.541
Atomization energy at 0 K (kcal/mol): -1630.0512638861
Atomization energy at 298.15 K (kcal/mol): -1640.252677699
Atomization enthalpy at 298.15 K (kcal/mol): -1649.141970193
Atomization free energy at 298.15 K (kcal/mol): -1519.4703728881