Molecule SMILES: CC1CCC(O1)C(C)=O
Rotational constants A, B, C (GHz): 3.28285, 1.08913, 0.93995
Dipole moment mu (Debye): 2.9951
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1345.0481
Zero-point vibrational energy (Hartree): 0.181184
Internal energy at 0 K (Hartree): -424.262309
Internal energy at 298.15 K (Hartree): -424.252585
Enthalpy at 298.15 K (Hartree): -424.251641
Free energy at 298.15 K (Hartree): -424.297759
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -2009.5793747391
Atomization energy at 298.15 K (kcal/mol): -2022.1414774101
Atomization enthalpy at 298.15 K (kcal/mol): -2033.996377438
Atomization free energy at 298.15 K (kcal/mol): -1868.942685168