Molecule SMILES: CCOCC1CC(=O)C1
Rotational constants A, B, C (GHz): 5.45013, 0.62462, 0.58631
Dipole moment mu (Debye): 3.2831
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1910.1708
Zero-point vibrational energy (Hartree): 0.179766
Internal energy at 0 K (Hartree): -424.231077
Internal energy at 298.15 K (Hartree): -424.221026
Enthalpy at 298.15 K (Hartree): -424.220082
Free energy at 298.15 K (Hartree): -424.267822
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -1989.9810136511
Atomization energy at 298.15 K (kcal/mol): -2002.3379208791
Atomization enthalpy at 298.15 K (kcal/mol): -2014.192820907
Atomization free energy at 298.15 K (kcal/mol): -1850.1569482351