Molecule SMILES: CCC(O)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.05557, 1.22344, 0.93736
Dipole moment mu (Debye): 1.6282
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1387.042
Zero-point vibrational energy (Hartree): 0.20383
Internal energy at 0 K (Hartree): -425.410078
Internal energy at 298.15 K (Hartree): -425.399388
Enthalpy at 298.15 K (Hartree): -425.398444
Free energy at 298.15 K (Hartree): -425.446222
Heat capacity at 298.15 K (cal/mol K): 39.7
Atomization energy at 0 K (kcal/mol): -2101.9631322461
Atomization energy at 298.15 K (kcal/mol): -2115.696166711
Atomization enthalpy at 298.15 K (kcal/mol): -2128.737058749
Atomization free energy at 298.15 K (kcal/mol): -1948.390972149