Molecule SMILES: CC1CN2C=CC=C2C1
Rotational constants A, B, C (GHz): 4.4605, 1.21527, 0.98943
Dipole moment mu (Debye): 2.2601
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1221.6228
Zero-point vibrational energy (Hartree): 0.174304
Internal energy at 0 K (Hartree): -366.068153
Internal energy at 298.15 K (Hartree): -366.060431
Enthalpy at 298.15 K (Hartree): -366.059487
Free energy at 298.15 K (Hartree): -366.100244
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -2012.492271517
Atomization energy at 298.15 K (kcal/mol): -2025.422721971
Atomization enthalpy at 298.15 K (kcal/mol): -2036.684625994
Atomization free energy at 298.15 K (kcal/mol): -1876.637200526