Molecule SMILES: CCc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.17462, 1.76453, 1.22735
Dipole moment mu (Debye): 0.7938
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 997.7957
Zero-point vibrational energy (Hartree): 0.142367
Internal energy at 0 K (Hartree): -363.901127
Internal energy at 298.15 K (Hartree): -363.892747
Enthalpy at 298.15 K (Hartree): -363.891803
Free energy at 298.15 K (Hartree): -363.934349
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1675.196771382
Atomization energy at 298.15 K (kcal/mol): -1685.047407664
Atomization enthalpy at 298.15 K (kcal/mol): -1694.530951181
Atomization free energy at 298.15 K (kcal/mol): -1562.293469575