Molecule SMILES: CCc1c(c[nH]c1O)O
Rotational constants A, B, C (GHz): 1.97947, 1.67692, 0.97173
Dipole moment mu (Debye): 1.9251
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1207.7498
Zero-point vibrational energy (Hartree): 0.146139
Internal energy at 0 K (Hartree): -439.11601
Internal energy at 298.15 K (Hartree): -439.106007
Enthalpy at 298.15 K (Hartree): -439.105063
Free energy at 298.15 K (Hartree): -439.150985
Heat capacity at 298.15 K (cal/mol K): 35.973
Atomization energy at 0 K (kcal/mol): -1769.5138841181
Atomization energy at 298.15 K (kcal/mol): -1779.234626037
Atomization enthalpy at 298.15 K (kcal/mol): -1789.31053805
Atomization free energy at 298.15 K (kcal/mol): -1648.327463511