Molecule SMILES: CC1CC(=O)C2OC12C
Rotational constants A, B, C (GHz): 2.54342, 1.52617, 1.13217
Dipole moment mu (Debye): 3.2709
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1126.8845
Zero-point vibrational energy (Hartree): 0.158028
Internal energy at 0 K (Hartree): -423.051001
Internal energy at 298.15 K (Hartree): -423.04232
Enthalpy at 298.15 K (Hartree): -423.041376
Free energy at 298.15 K (Hartree): -423.084085
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1877.3243228811
Atomization energy at 298.15 K (kcal/mol): -1888.7638119511
Atomization enthalpy at 298.15 K (kcal/mol): -1899.4327199691
Atomization free energy at 298.15 K (kcal/mol): -1748.573908788