Molecule SMILES: CC(=O)C1(C)CC2OC12
Rotational constants A, B, C (GHz): 2.48701, 1.56371, 1.23094
Dipole moment mu (Debye): 2.8933
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1080.7263
Zero-point vibrational energy (Hartree): 0.156892
Internal energy at 0 K (Hartree): -423.007388
Internal energy at 298.15 K (Hartree): -422.998515
Enthalpy at 298.15 K (Hartree): -422.997571
Free energy at 298.15 K (Hartree): -423.040994
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -1849.9567728641
Atomization energy at 298.15 K (kcal/mol): -1861.275780206
Atomization enthalpy at 298.15 K (kcal/mol): -1871.944688224
Atomization free energy at 298.15 K (kcal/mol): -1721.533918469