Molecule SMILES: Cc1ccc(o1)C(C)C
Rotational constants A, B, C (GHz): 3.09261, 1.05886, 0.95805
Dipole moment mu (Debye): 0.1637
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1375.9089
Zero-point vibrational energy (Hartree): 0.181557
Internal energy at 0 K (Hartree): -387.143354
Internal energy at 298.15 K (Hartree): -387.133658
Enthalpy at 298.15 K (Hartree): -387.132714
Free energy at 298.15 K (Hartree): -387.178205
Heat capacity at 298.15 K (cal/mol K): 35.711
Atomization energy at 0 K (kcal/mol): -2071.6098944071
Atomization energy at 298.15 K (kcal/mol): -2084.1901948391
Atomization enthalpy at 298.15 K (kcal/mol): -2096.045094867
Atomization free energy at 298.15 K (kcal/mol): -1930.8533506171