Molecule SMILES: CC12NC1C=CCC=C2
Rotational constants A, B, C (GHz): 2.82094, 1.59847, 1.22586
Dipole moment mu (Debye): 1.3989
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1086.7016
Zero-point vibrational energy (Hartree): 0.172844
Internal energy at 0 K (Hartree): -365.995438
Internal energy at 298.15 K (Hartree): -365.987481
Enthalpy at 298.15 K (Hartree): -365.986537
Free energy at 298.15 K (Hartree): -366.02723
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1966.862954582
Atomization energy at 298.15 K (kcal/mol): -1979.6459404211
Atomization enthalpy at 298.15 K (kcal/mol): -1990.907844444
Atomization free energy at 298.15 K (kcal/mol): -1830.8202584