Molecule SMILES: CC1=CCc2c1[nH]cc2
Rotational constants A, B, C (GHz): 3.03865, 1.63139, 1.07558
Dipole moment mu (Debye): 1.7112
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1106.5435
Zero-point vibrational energy (Hartree): 0.149974
Internal energy at 0 K (Hartree): -364.864434
Internal energy at 298.15 K (Hartree): -364.856792
Enthalpy at 298.15 K (Hartree): -364.855848
Free energy at 298.15 K (Hartree): -364.89617
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1884.9993854601
Atomization energy at 298.15 K (kcal/mol): -1896.2029311461
Atomization enthalpy at 298.15 K (kcal/mol): -1906.278843159
Atomization free energy at 298.15 K (kcal/mol): -1762.2925105461