Molecule SMILES: CCn1cc(c(c1)O)O
Rotational constants A, B, C (GHz): 3.29837, 1.06021, 0.86804
Dipole moment mu (Debye): 2.9474
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1349.1765
Zero-point vibrational energy (Hartree): 0.146419
Internal energy at 0 K (Hartree): -439.10802
Internal energy at 298.15 K (Hartree): -439.098248
Enthalpy at 298.15 K (Hartree): -439.097304
Free energy at 298.15 K (Hartree): -439.143496
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1764.5000872081
Atomization energy at 298.15 K (kcal/mol): -1774.3657837061
Atomization enthalpy at 298.15 K (kcal/mol): -1784.441695719
Atomization free energy at 298.15 K (kcal/mol): -1643.62804861