Molecule SMILES: C1C2NC2C2=COC=C12
Rotational constants A, B, C (GHz): 4.01913, 1.52693, 1.20083
Dipole moment mu (Debye): 2.182
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 991.9813
Zero-point vibrational energy (Hartree): 0.12818
Internal energy at 0 K (Hartree): -400.748426
Internal energy at 298.15 K (Hartree): -400.742173
Enthalpy at 298.15 K (Hartree): -400.741229
Free energy at 298.15 K (Hartree): -400.778918
Heat capacity at 298.15 K (cal/mol K): 25.848
Atomization energy at 0 K (kcal/mol): -1675.870088539
Atomization energy at 298.15 K (kcal/mol): -1686.167511229
Atomization enthalpy at 298.15 K (kcal/mol): -1695.057431232
Atomization free energy at 298.15 K (kcal/mol): -1565.497530529