Molecule SMILES: Cc1c(c[nH]n1)C(C)C
Rotational constants A, B, C (GHz): 2.46753, 1.31935, 0.9874
Dipole moment mu (Debye): 1.8741
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1286.875
Zero-point vibrational energy (Hartree): 0.182899
Internal energy at 0 K (Hartree): -383.310707
Internal energy at 298.15 K (Hartree): -383.301037
Enthalpy at 298.15 K (Hartree): -383.300093
Free energy at 298.15 K (Hartree): -383.345554
Heat capacity at 298.15 K (cal/mol K): 35.756
Atomization energy at 0 K (kcal/mol): -2015.750298245
Atomization energy at 298.15 K (kcal/mol): -2028.3462864021
Atomization enthalpy at 298.15 K (kcal/mol): -2040.20118643
Atomization free energy at 298.15 K (kcal/mol): -1874.6310542531