Molecule SMILES: C1C2CC3=CC1N1C2C31
Rotational constants A, B, C (GHz): 2.62532, 2.46425, 2.3615
Dipole moment mu (Debye): 2.2296
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 763.1116
Zero-point vibrational energy (Hartree): 0.151951
Internal energy at 0 K (Hartree): -364.734961
Internal energy at 298.15 K (Hartree): -364.729527
Enthalpy at 298.15 K (Hartree): -364.728583
Free energy at 298.15 K (Hartree): -364.76421
Heat capacity at 298.15 K (cal/mol K): 24.972
Atomization energy at 0 K (kcal/mol): -1803.7539127031
Atomization energy at 298.15 K (kcal/mol): -1816.3429982611
Atomization enthalpy at 298.15 K (kcal/mol): -1826.418910274
Atomization free energy at 298.15 K (kcal/mol): -1679.4864229061