Molecule SMILES: CCC(CO)C1COC1
Rotational constants A, B, C (GHz): 2.10615, 1.14896, 0.79355
Dipole moment mu (Debye): 3.4426
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1494.4614
Zero-point vibrational energy (Hartree): 0.204701
Internal energy at 0 K (Hartree): -425.399673
Internal energy at 298.15 K (Hartree): -425.389246
Enthalpy at 298.15 K (Hartree): -425.388301
Free energy at 298.15 K (Hartree): -425.435705
Heat capacity at 298.15 K (cal/mol K): 37.393
Atomization energy at 0 K (kcal/mol): -2095.4339011011
Atomization energy at 298.15 K (kcal/mol): -2109.3319704331
Atomization enthalpy at 298.15 K (kcal/mol): -2122.3722349621
Atomization free energy at 298.15 K (kcal/mol): -1941.791459996