Molecule SMILES: CC(OCCO)C1CO1
Rotational constants A, B, C (GHz): 2.5562, 0.98093, 0.77773
Dipole moment mu (Debye): 1.9242
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1508.8264
Zero-point vibrational energy (Hartree): 0.180065
Internal energy at 0 K (Hartree): -461.323272
Internal energy at 298.15 K (Hartree): -461.313004
Enthalpy at 298.15 K (Hartree): -461.31206
Free energy at 298.15 K (Hartree): -461.359798
Heat capacity at 298.15 K (cal/mol K): 36.426
Atomization energy at 0 K (kcal/mol): -1911.1583531431
Atomization energy at 298.15 K (kcal/mol): -1923.378463409
Atomization enthalpy at 298.15 K (kcal/mol): -1935.233363437
Atomization free energy at 298.15 K (kcal/mol): -1770.940839584