Molecule SMILES: CC1C(=O)CC2OC12C
Rotational constants A, B, C (GHz): 2.50914, 1.64572, 1.1815
Dipole moment mu (Debye): 3.1369
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1089.0264
Zero-point vibrational energy (Hartree): 0.157745
Internal energy at 0 K (Hartree): -423.055516
Internal energy at 298.15 K (Hartree): -423.046799
Enthalpy at 298.15 K (Hartree): -423.045855
Free energy at 298.15 K (Hartree): -423.088693
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1880.1575260161
Atomization energy at 298.15 K (kcal/mol): -1891.5744247621
Atomization enthalpy at 298.15 K (kcal/mol): -1902.24333278
Atomization free energy at 298.15 K (kcal/mol): -1751.46547026