Molecule SMILES: CC1=CCc2c1noc2
Rotational constants A, B, C (GHz): 3.08053, 1.65285, 1.09013
Dipole moment mu (Debye): 3.4526
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1062.9918
Zero-point vibrational energy (Hartree): 0.126003
Internal energy at 0 K (Hartree): -400.758858
Internal energy at 298.15 K (Hartree): -400.751725
Enthalpy at 298.15 K (Hartree): -400.750781
Free energy at 298.15 K (Hartree): -400.790328
Heat capacity at 298.15 K (cal/mol K): 27.682
Atomization energy at 0 K (kcal/mol): -1682.416262427
Atomization energy at 298.15 K (kcal/mol): -1692.1614771971
Atomization enthalpy at 298.15 K (kcal/mol): -1701.0513972
Atomization free energy at 298.15 K (kcal/mol): -1572.6574082191