Molecule SMILES: CC(=O)C1CC2OC12
Rotational constants A, B, C (GHz): 4.03244, 1.56766, 1.48776
Dipole moment mu (Debye): 2.9428
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 897.4509
Zero-point vibrational energy (Hartree): 0.129076
Internal energy at 0 K (Hartree): -383.715734
Internal energy at 298.15 K (Hartree): -383.708194
Enthalpy at 298.15 K (Hartree): -383.70725
Free energy at 298.15 K (Hartree): -383.748052
Heat capacity at 298.15 K (cal/mol K): 27.742
Atomization energy at 0 K (kcal/mol): -1571.1319338401
Atomization energy at 298.15 K (kcal/mol): -1580.621124938
Atomization enthalpy at 298.15 K (kcal/mol): -1589.51167245
Atomization free energy at 298.15 K (kcal/mol): -1464.39892803