Molecule SMILES: CC1=CCn2c1cnn2
Rotational constants A, B, C (GHz): 3.28639, 1.64657, 1.11215
Dipole moment mu (Debye): 5.2079
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1045.3473
Zero-point vibrational energy (Hartree): 0.126939
Internal energy at 0 K (Hartree): -396.944747
Internal energy at 298.15 K (Hartree): -396.937653
Enthalpy at 298.15 K (Hartree): -396.936709
Free energy at 298.15 K (Hartree): -396.976228
Heat capacity at 298.15 K (cal/mol K): 27.137
Atomization energy at 0 K (kcal/mol): -1638.188173089
Atomization energy at 298.15 K (kcal/mol): -1647.957233201
Atomization enthalpy at 298.15 K (kcal/mol): -1656.847153204
Atomization free energy at 298.15 K (kcal/mol): -1528.0760313141