Molecule SMILES: CCOC1(C)COC1=O
Rotational constants A, B, C (GHz): 2.4991, 1.16397, 1.06122
Dipole moment mu (Debye): 3.3385
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1265.3796
Zero-point vibrational energy (Hartree): 0.156932
Internal energy at 0 K (Hartree): -460.18337
Internal energy at 298.15 K (Hartree): -460.173676
Enthalpy at 298.15 K (Hartree): -460.172732
Free energy at 298.15 K (Hartree): -460.218577
Heat capacity at 298.15 K (cal/mol K): 34.393
Atomization energy at 0 K (kcal/mol): -1823.7112089391
Atomization energy at 298.15 K (kcal/mol): -1834.514403883
Atomization enthalpy at 298.15 K (kcal/mol): -1845.183311901
Atomization free energy at 298.15 K (kcal/mol): -1696.0369727811