Molecule SMILES: COCC(C)(O)CCO
Rotational constants A, B, C (GHz): 3.7243, 0.70256, 0.67977
Dipole moment mu (Debye): 2.9745
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1766.1137
Zero-point vibrational energy (Hartree): 0.20226
Internal energy at 0 K (Hartree): -462.549
Internal energy at 298.15 K (Hartree): -462.537434
Enthalpy at 298.15 K (Hartree): -462.53649
Free energy at 298.15 K (Hartree): -462.586079
Heat capacity at 298.15 K (cal/mol K): 41.251
Atomization energy at 0 K (kcal/mol): -2052.4620847811
Atomization energy at 298.15 K (kcal/mol): -2065.644793853
Atomization enthalpy at 298.15 K (kcal/mol): -2078.685685891
Atomization free energy at 298.15 K (kcal/mol): -1899.220621927