Molecule SMILES: Cc1c(cc[nH]1)C(C)C
Rotational constants A, B, C (GHz): 2.42556, 1.25105, 1.01167
Dipole moment mu (Debye): 1.9379
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1317.0268
Zero-point vibrational energy (Hartree): 0.19397
Internal energy at 0 K (Hartree): -367.266714
Internal energy at 298.15 K (Hartree): -367.256681
Enthalpy at 298.15 K (Hartree): -367.255737
Free energy at 298.15 K (Hartree): -367.30215
Heat capacity at 298.15 K (cal/mol K): 37.214
Atomization energy at 0 K (kcal/mol): -2136.748466152
Atomization energy at 298.15 K (kcal/mol): -2150.0058487951
Atomization enthalpy at 298.15 K (kcal/mol): -2162.453744828
Atomization free energy at 298.15 K (kcal/mol): -1989.6214509941