Molecule SMILES: CC1(CC(O)C1)OC=O
Rotational constants A, B, C (GHz): 3.95671, 0.90961, 0.87373
Dipole moment mu (Debye): 4.277
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1362.8645
Zero-point vibrational energy (Hartree): 0.15676
Internal energy at 0 K (Hartree): -460.174827
Internal energy at 298.15 K (Hartree): -460.165486
Enthalpy at 298.15 K (Hartree): -460.164542
Free energy at 298.15 K (Hartree): -460.208863
Heat capacity at 298.15 K (cal/mol K): 34.705
Atomization energy at 0 K (kcal/mol): -1818.3503995521
Atomization energy at 298.15 K (kcal/mol): -1829.375105173
Atomization enthalpy at 298.15 K (kcal/mol): -1840.044013191
Atomization free energy at 298.15 K (kcal/mol): -1689.941350355