Molecule SMILES: CC(C=O)C1OC1(C)C
Rotational constants A, B, C (GHz): 2.38682, 1.07729, 0.90101
Dipole moment mu (Debye): 1.4719
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1406.5201
Zero-point vibrational energy (Hartree): 0.17801
Internal energy at 0 K (Hartree): -424.229592
Internal energy at 298.15 K (Hartree): -424.218853
Enthalpy at 298.15 K (Hartree): -424.217908
Free energy at 298.15 K (Hartree): -424.266329
Heat capacity at 298.15 K (cal/mol K): 38.068
Atomization energy at 0 K (kcal/mol): -1989.0491627861
Atomization energy at 298.15 K (kcal/mol): -2000.974343822
Atomization enthalpy at 298.15 K (kcal/mol): -2012.8286163411
Atomization free energy at 298.15 K (kcal/mol): -1849.220077298