Molecule SMILES: CC1=CCOCC1O
Rotational constants A, B, C (GHz): 2.90242, 2.07251, 1.40872
Dipole moment mu (Debye): 1.7539
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 922.9674
Zero-point vibrational energy (Hartree): 0.1544
Internal energy at 0 K (Hartree): -384.947299
Internal energy at 298.15 K (Hartree): -384.939471
Enthalpy at 298.15 K (Hartree): -384.938527
Free energy at 298.15 K (Hartree): -384.979145
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1716.098435511
Atomization energy at 298.15 K (kcal/mol): -1727.1840095051
Atomization enthalpy at 298.15 K (kcal/mol): -1737.260549027
Atomization free energy at 298.15 K (kcal/mol): -1595.6982836811