Molecule SMILES: CCC(O)C1COC1C
Rotational constants A, B, C (GHz): 2.79149, 1.01276, 0.82896
Dipole moment mu (Debye): 2.2268
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1482.1009
Zero-point vibrational energy (Hartree): 0.203913
Internal energy at 0 K (Hartree): -425.412694
Internal energy at 298.15 K (Hartree): -425.402173
Enthalpy at 298.15 K (Hartree): -425.401229
Free energy at 298.15 K (Hartree): -425.448748
Heat capacity at 298.15 K (cal/mol K): 38.231
Atomization energy at 0 K (kcal/mol): -2103.6046957901
Atomization energy at 298.15 K (kcal/mol): -2117.443779276
Atomization enthalpy at 298.15 K (kcal/mol): -2130.484671314
Atomization free energy at 298.15 K (kcal/mol): -1949.9760598831