Molecule SMILES: CC(COC=O)C1CC1
Rotational constants A, B, C (GHz): 4.5399, 0.6889, 0.63085
Dipole moment mu (Debye): 4.1858
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1768.644
Zero-point vibrational energy (Hartree): 0.180604
Internal energy at 0 K (Hartree): -424.239542
Internal energy at 298.15 K (Hartree): -424.229426
Enthalpy at 298.15 K (Hartree): -424.228482
Free energy at 298.15 K (Hartree): -424.276111
Heat capacity at 298.15 K (cal/mol K): 35.756
Atomization energy at 0 K (kcal/mol): -1995.292877336
Atomization energy at 298.15 K (kcal/mol): -2007.608996479
Atomization enthalpy at 298.15 K (kcal/mol): -2019.463896507
Atomization free energy at 298.15 K (kcal/mol): -1855.358370336