Molecule SMILES: CC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.43191, 2.96448, 2.13779
Dipole moment mu (Debye): 1.4823
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 657.6353
Zero-point vibrational energy (Hartree): 0.138727
Internal energy at 0 K (Hartree): -288.621895
Internal energy at 298.15 K (Hartree): -288.615793
Enthalpy at 298.15 K (Hartree): -288.614849
Free energy at 298.15 K (Hartree): -288.651438
Heat capacity at 298.15 K (cal/mol K): 24.126
Atomization energy at 0 K (kcal/mol): -1540.500082005
Atomization energy at 298.15 K (kcal/mol): -1550.8916310451
Atomization enthalpy at 298.15 K (kcal/mol): -1559.782806066
Atomization free energy at 298.15 K (kcal/mol): -1434.671316664