Molecule SMILES: CCc1cccc(c1)O
Rotational constants A, B, C (GHz): 2.9514, 1.1494, 0.88645
Dipole moment mu (Debye): 1.4797
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1339.4851
Zero-point vibrational energy (Hartree): 0.1606
Internal energy at 0 K (Hartree): -385.96941
Internal energy at 298.15 K (Hartree): -385.960933
Enthalpy at 298.15 K (Hartree): -385.959988
Free energy at 298.15 K (Hartree): -386.002945
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1962.801088825
Atomization energy at 298.15 K (kcal/mol): -1974.3692172401
Atomization enthalpy at 298.15 K (kcal/mol): -1985.037497749
Atomization free energy at 298.15 K (kcal/mol): -1834.5897049631