Molecule SMILES: CCOCC1(CC1)C=O
Rotational constants A, B, C (GHz): 3.11348, 0.83094, 0.73709
Dipole moment mu (Debye): 3.4315
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1628.6247
Zero-point vibrational energy (Hartree): 0.179598
Internal energy at 0 K (Hartree): -424.221511
Internal energy at 298.15 K (Hartree): -424.211174
Enthalpy at 298.15 K (Hartree): -424.21023
Free energy at 298.15 K (Hartree): -424.258017
Heat capacity at 298.15 K (cal/mol K): 36.262
Atomization energy at 0 K (kcal/mol): -1983.9782625571
Atomization energy at 298.15 K (kcal/mol): -1996.1557022111
Atomization enthalpy at 298.15 K (kcal/mol): -2008.010602239
Atomization free energy at 298.15 K (kcal/mol): -1844.0042224901