Molecule SMILES: CCC(O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.91584, 1.3724, 1.21456
Dipole moment mu (Debye): 0.182
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1147.5883
Zero-point vibrational energy (Hartree): 0.196555
Internal energy at 0 K (Hartree): -387.35057
Internal energy at 298.15 K (Hartree): -387.340011
Enthalpy at 298.15 K (Hartree): -387.339067
Free energy at 298.15 K (Hartree): -387.385108
Heat capacity at 298.15 K (cal/mol K): 39.206
Atomization energy at 0 K (kcal/mol): -1968.4693776221
Atomization energy at 298.15 K (kcal/mol): -1981.395435513
Atomization enthalpy at 298.15 K (kcal/mol): -1993.843959055
Atomization free energy at 298.15 K (kcal/mol): -1823.016556476