Molecule SMILES: Cc1[nH]cc(n1)C(C)C
Rotational constants A, B, C (GHz): 3.69802, 1.01742, 0.84954
Dipole moment mu (Debye): 3.195
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1436.9607
Zero-point vibrational energy (Hartree): 0.182622
Internal energy at 0 K (Hartree): -383.333188
Internal energy at 298.15 K (Hartree): -383.323425
Enthalpy at 298.15 K (Hartree): -383.322481
Free energy at 298.15 K (Hartree): -383.368246
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -2029.857328074
Atomization energy at 298.15 K (kcal/mol): -2042.3949578941
Atomization enthalpy at 298.15 K (kcal/mol): -2054.249857922
Atomization free energy at 298.15 K (kcal/mol): -1888.8704884811