Molecule SMILES: Cc1c[nH]c(n1)C(C)C
Rotational constants A, B, C (GHz): 3.79515, 0.94394, 0.91033
Dipole moment mu (Debye): 3.0288
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1436.0031
Zero-point vibrational energy (Hartree): 0.182669
Internal energy at 0 K (Hartree): -383.33257
Internal energy at 298.15 K (Hartree): -383.322779
Enthalpy at 298.15 K (Hartree): -383.321835
Free energy at 298.15 K (Hartree): -383.36791
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -2029.469527512
Atomization energy at 298.15 K (kcal/mol): -2041.9895870801
Atomization enthalpy at 298.15 K (kcal/mol): -2053.844487108
Atomization free energy at 298.15 K (kcal/mol): -1888.659645457