Molecule SMILES: CC(=O)CC1CCOC1
Rotational constants A, B, C (GHz): 3.62197, 0.89183, 0.85145
Dipole moment mu (Debye): 2.6775
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1462.6142
Zero-point vibrational energy (Hartree): 0.181784
Internal energy at 0 K (Hartree): -424.255915
Internal energy at 298.15 K (Hartree): -424.246216
Enthalpy at 298.15 K (Hartree): -424.245272
Free energy at 298.15 K (Hartree): -424.292828
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -2005.5670821931
Atomization energy at 298.15 K (kcal/mol): -2018.144872589
Atomization enthalpy at 298.15 K (kcal/mol): -2029.999772617
Atomization free energy at 298.15 K (kcal/mol): -1865.8484382891