Molecule SMILES: CC(O)C12CC1OCO2
Rotational constants A, B, C (GHz): 3.16811, 1.30678, 1.09514
Dipole moment mu (Debye): 1.7865
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1148.9093
Zero-point vibrational energy (Hartree): 0.157963
Internal energy at 0 K (Hartree): -460.135299
Internal energy at 298.15 K (Hartree): -460.126462
Enthalpy at 298.15 K (Hartree): -460.125517
Free energy at 298.15 K (Hartree): -460.168751
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1793.5462238001
Atomization energy at 298.15 K (kcal/mol): -1804.8871939571
Atomization enthalpy at 298.15 K (kcal/mol): -1815.5554744661
Atomization free energy at 298.15 K (kcal/mol): -1664.770709347