Molecule SMILES: CCOC(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.48453, 0.97363, 0.81347
Dipole moment mu (Debye): 3.0243
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1448.4324
Zero-point vibrational energy (Hartree): 0.15621
Internal energy at 0 K (Hartree): -460.181351
Internal energy at 298.15 K (Hartree): -460.171383
Enthalpy at 298.15 K (Hartree): -460.170439
Free energy at 298.15 K (Hartree): -460.217586
Heat capacity at 298.15 K (cal/mol K): 35.056
Atomization energy at 0 K (kcal/mol): -1822.4442682681
Atomization energy at 298.15 K (kcal/mol): -1833.075525746
Atomization enthalpy at 298.15 K (kcal/mol): -1843.744433764
Atomization free energy at 298.15 K (kcal/mol): -1695.415111362