Molecule SMILES: OC12C3C4C1C=CC2N34
Rotational constants A, B, C (GHz): 2.56198, 2.32302, 1.85349
Dipole moment mu (Debye): 2.0442
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 809.7478
Zero-point vibrational energy (Hartree): 0.126016
Internal energy at 0 K (Hartree): -400.680377
Internal energy at 298.15 K (Hartree): -400.674139
Enthalpy at 298.15 K (Hartree): -400.673195
Free energy at 298.15 K (Hartree): -400.710465
Heat capacity at 298.15 K (cal/mol K): 26.628
Atomization energy at 0 K (kcal/mol): -1633.1687285981
Atomization energy at 298.15 K (kcal/mol): -1643.4755639231
Atomization enthalpy at 298.15 K (kcal/mol): -1652.365483926
Atomization free energy at 298.15 K (kcal/mol): -1522.5426569521