Molecule SMILES: CC1(C(=O)COCO1)C
Rotational constants A, B, C (GHz): 2.22449, 1.70984, 1.25794
Dipole moment mu (Debye): 1.7071
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1070.1423
Zero-point vibrational energy (Hartree): 0.157634
Internal energy at 0 K (Hartree): -460.181888
Internal energy at 298.15 K (Hartree): -460.172877
Enthalpy at 298.15 K (Hartree): -460.171933
Free energy at 298.15 K (Hartree): -460.215743
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1822.7812406011
Atomization energy at 298.15 K (kcal/mol): -1834.013024192
Atomization enthalpy at 298.15 K (kcal/mol): -1844.68193221
Atomization free energy at 298.15 K (kcal/mol): -1694.258612275