Molecule SMILES: CC(=O)C1(C)COCO1
Rotational constants A, B, C (GHz): 2.38637, 1.41753, 1.33072
Dipole moment mu (Debye): 2.0035
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1093.3558
Zero-point vibrational energy (Hartree): 0.157039
Internal energy at 0 K (Hartree): -460.185509
Internal energy at 298.15 K (Hartree): -460.176071
Enthalpy at 298.15 K (Hartree): -460.175126
Free energy at 298.15 K (Hartree): -460.220671
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1825.0534506901
Atomization energy at 298.15 K (kcal/mol): -1836.017287938
Atomization enthalpy at 298.15 K (kcal/mol): -1846.685568447
Atomization free energy at 298.15 K (kcal/mol): -1697.350976627