Molecule SMILES: CC(=O)C12CC1OCO2
Rotational constants A, B, C (GHz): 3.13076, 1.42674, 1.14239
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1079.4523
Zero-point vibrational energy (Hartree): 0.134432
Internal energy at 0 K (Hartree): -458.959419
Internal energy at 298.15 K (Hartree): -458.951112
Enthalpy at 298.15 K (Hartree): -458.950168
Free energy at 298.15 K (Hartree): -458.992662
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1683.5225607941
Atomization energy at 298.15 K (kcal/mol): -1693.4190052331
Atomization enthalpy at 298.15 K (kcal/mol): -1702.9019212411
Atomization free energy at 298.15 K (kcal/mol): -1567.9868587321