Molecule SMILES: CC1COCC(=O)C1C
Rotational constants A, B, C (GHz): 2.17947, 1.54917, 1.08075
Dipole moment mu (Debye): 2.9141
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1191.3469
Zero-point vibrational energy (Hartree): 0.182309
Internal energy at 0 K (Hartree): -424.252534
Internal energy at 298.15 K (Hartree): -424.243312
Enthalpy at 298.15 K (Hartree): -424.242368
Free energy at 298.15 K (Hartree): -424.286356
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -2003.4454742641
Atomization energy at 298.15 K (kcal/mol): -2016.322586453
Atomization enthalpy at 298.15 K (kcal/mol): -2028.177486481
Atomization free energy at 298.15 K (kcal/mol): -1861.787200041