Molecule SMILES: CC1(C)CC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.58267, 1.50966, 1.2444
Dipole moment mu (Debye): 3.0463
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1082.1856
Zero-point vibrational energy (Hartree): 0.158012
Internal energy at 0 K (Hartree): -423.04423
Internal energy at 298.15 K (Hartree): -423.035734
Enthalpy at 298.15 K (Hartree): -423.03479
Free energy at 298.15 K (Hartree): -423.076973
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -1873.0754594421
Atomization energy at 298.15 K (kcal/mol): -1884.6310376771
Atomization enthalpy at 298.15 K (kcal/mol): -1895.299945695
Atomization free energy at 298.15 K (kcal/mol): -1744.1110647801