Molecule SMILES: CCc1[nH]c(c(n1)O)O
Rotational constants A, B, C (GHz): 3.17617, 1.08899, 0.86697
Dipole moment mu (Debye): 1.5702
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1334.499
Zero-point vibrational energy (Hartree): 0.135344
Internal energy at 0 K (Hartree): -455.185774
Internal energy at 298.15 K (Hartree): -455.176189
Enthalpy at 298.15 K (Hartree): -455.175245
Free energy at 298.15 K (Hartree): -455.220789
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1664.68725065
Atomization energy at 298.15 K (kcal/mol): -1673.781111078
Atomization enthalpy at 298.15 K (kcal/mol): -1683.264027086
Atomization free energy at 298.15 K (kcal/mol): -1549.90330437