Molecule SMILES: CCOCC1CC1C=O
Rotational constants A, B, C (GHz): 4.43301, 0.61624, 0.56864
Dipole moment mu (Debye): 2.8451
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1968.1012
Zero-point vibrational energy (Hartree): 0.179988
Internal energy at 0 K (Hartree): -424.21701
Internal energy at 298.15 K (Hartree): -424.206735
Enthalpy at 298.15 K (Hartree): -424.205791
Free energy at 298.15 K (Hartree): -424.253681
Heat capacity at 298.15 K (cal/mol K): 35.933
Atomization energy at 0 K (kcal/mol): -1981.1538445481
Atomization energy at 298.15 K (kcal/mol): -1993.37018976
Atomization enthalpy at 298.15 K (kcal/mol): -2005.225089788
Atomization free energy at 298.15 K (kcal/mol): -1841.283343466