Molecule SMILES: CC1(O)COCC1O
Rotational constants A, B, C (GHz): 2.63246, 2.17992, 1.7086
Dipole moment mu (Debye): 0.8557
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 854.0773
Zero-point vibrational energy (Hartree): 0.152311
Internal energy at 0 K (Hartree): -422.07439
Internal energy at 298.15 K (Hartree): -422.06576
Enthalpy at 298.15 K (Hartree): -422.064816
Free energy at 298.15 K (Hartree): -422.107031
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1659.1733290671
Atomization energy at 298.15 K (kcal/mol): -1669.7550133341
Atomization enthalpy at 298.15 K (kcal/mol): -1679.831552856
Atomization free energy at 298.15 K (kcal/mol): -1539.0160232201