Molecule SMILES: CCOC1CC(=O)C1O
Rotational constants A, B, C (GHz): 2.67345, 1.02428, 0.91641
Dipole moment mu (Debye): 4.2006
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1373.8974
Zero-point vibrational energy (Hartree): 0.156533
Internal energy at 0 K (Hartree): -460.156573
Internal energy at 298.15 K (Hartree): -460.146938
Enthalpy at 298.15 K (Hartree): -460.145994
Free energy at 298.15 K (Hartree): -460.191782
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -1806.8958502661
Atomization energy at 298.15 K (kcal/mol): -1817.736068241
Atomization enthalpy at 298.15 K (kcal/mol): -1828.404976259
Atomization free energy at 298.15 K (kcal/mol): -1679.2228691261