Molecule SMILES: CC(C=O)C1COC1C
Rotational constants A, B, C (GHz): 2.28875, 1.28816, 0.91219
Dipole moment mu (Debye): 2.4167
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1316.16
Zero-point vibrational energy (Hartree): 0.18014
Internal energy at 0 K (Hartree): -424.220402
Internal energy at 298.15 K (Hartree): -424.210387
Enthalpy at 298.15 K (Hartree): -424.209443
Free energy at 298.15 K (Hartree): -424.256152
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -1983.282355076
Atomization energy at 298.15 K (kcal/mol): -1995.6618526281
Atomization enthalpy at 298.15 K (kcal/mol): -2007.5167526561
Atomization free energy at 298.15 K (kcal/mol): -1842.833918205