Molecule SMILES: OC12C3C1N1CC2=CC31
Rotational constants A, B, C (GHz): 3.04627, 2.19166, 1.87369
Dipole moment mu (Debye): 2.0394
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 787.6102
Zero-point vibrational energy (Hartree): 0.12447
Internal energy at 0 K (Hartree): -400.597062
Internal energy at 298.15 K (Hartree): -400.590637
Enthalpy at 298.15 K (Hartree): -400.589693
Free energy at 298.15 K (Hartree): -400.627159
Heat capacity at 298.15 K (cal/mol K): 27.514
Atomization energy at 0 K (kcal/mol): -1580.887816263
Atomization energy at 298.15 K (kcal/mol): -1591.077307405
Atomization enthalpy at 298.15 K (kcal/mol): -1599.967227408
Atomization free energy at 298.15 K (kcal/mol): -1470.2673921981