Molecule SMILES: CC1(CO)OCC2OC12
Rotational constants A, B, C (GHz): 2.91332, 1.40456, 1.23138
Dipole moment mu (Debye): 2.1965
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1077.5746
Zero-point vibrational energy (Hartree): 0.158547
Internal energy at 0 K (Hartree): -460.144597
Internal energy at 298.15 K (Hartree): -460.136092
Enthalpy at 298.15 K (Hartree): -460.135148
Free energy at 298.15 K (Hartree): -460.177482
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1799.3808024821
Atomization energy at 298.15 K (kcal/mol): -1810.930105627
Atomization enthalpy at 298.15 K (kcal/mol): -1821.599013645
Atomization free energy at 298.15 K (kcal/mol): -1670.249490426