Molecule SMILES: CC1OCCOC1=O
Rotational constants A, B, C (GHz): 2.92862, 2.26947, 1.39125
Dipole moment mu (Debye): 3.4469
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 880.6504
Zero-point vibrational energy (Hartree): 0.130901
Internal energy at 0 K (Hartree): -420.910822
Internal energy at 298.15 K (Hartree): -420.903382
Enthalpy at 298.15 K (Hartree): -420.902438
Free energy at 298.15 K (Hartree): -420.942802
Heat capacity at 298.15 K (cal/mol K): 27.305
Atomization energy at 0 K (kcal/mol): -1556.8755568691
Atomization energy at 298.15 K (kcal/mol): -1566.4268713581
Atomization enthalpy at 298.15 K (kcal/mol): -1575.31741887
Atomization free energy at 298.15 K (kcal/mol): -1449.674429345