Molecule SMILES: CC(O)C1CCC1C
Rotational constants A, B, C (GHz): 3.01137, 1.55719, 1.17374
Dipole moment mu (Debye): 1.4101
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1112.4107
Zero-point vibrational energy (Hartree): 0.199509
Internal energy at 0 K (Hartree): -350.200489
Internal energy at 298.15 K (Hartree): -350.191227
Enthalpy at 298.15 K (Hartree): -350.190282
Free energy at 298.15 K (Hartree): -350.23397
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -2010.968052156
Atomization energy at 298.15 K (kcal/mol): -2024.708616729
Atomization enthalpy at 298.15 K (kcal/mol): -2037.156512762
Atomization free energy at 298.15 K (kcal/mol): -1865.107977669