Molecule SMILES: CC1C(=O)CC11CO1
Rotational constants A, B, C (GHz): 3.49096, 1.75637, 1.32378
Dipole moment mu (Debye): 1.8996
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 925.673
Zero-point vibrational energy (Hartree): 0.128241
Internal energy at 0 K (Hartree): -383.726141
Internal energy at 298.15 K (Hartree): -383.718356
Enthalpy at 298.15 K (Hartree): -383.717412
Free energy at 298.15 K (Hartree): -383.75842
Heat capacity at 298.15 K (cal/mol K): 28.699
Atomization energy at 0 K (kcal/mol): -1577.662420003
Atomization energy at 298.15 K (kcal/mol): -1586.997871396
Atomization enthalpy at 298.15 K (kcal/mol): -1595.888418908
Atomization free energy at 298.15 K (kcal/mol): -1470.904941342