Molecule SMILES: CC1CC2=CC(C)=CN12
Rotational constants A, B, C (GHz): 4.33673, 1.10451, 0.92527
Dipole moment mu (Debye): 1.9895
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1322.8368
Zero-point vibrational energy (Hartree): 0.171644
Internal energy at 0 K (Hartree): -366.029301
Internal energy at 298.15 K (Hartree): -366.020578
Enthalpy at 298.15 K (Hartree): -366.019634
Free energy at 298.15 K (Hartree): -366.062907
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1988.112291849
Atomization energy at 298.15 K (kcal/mol): -2000.4146057941
Atomization enthalpy at 298.15 K (kcal/mol): -2011.676509817
Atomization free energy at 298.15 K (kcal/mol): -1853.2078969931