Molecule SMILES: CCC1CC(=O)C1CO
Rotational constants A, B, C (GHz): 2.57564, 1.08883, 0.85418
Dipole moment mu (Debye): 3.4832
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1413.9929
Zero-point vibrational energy (Hartree): 0.181114
Internal energy at 0 K (Hartree): -424.235984
Internal energy at 298.15 K (Hartree): -424.226203
Enthalpy at 298.15 K (Hartree): -424.225259
Free energy at 298.15 K (Hartree): -424.271117
Heat capacity at 298.15 K (cal/mol K): 35.889
Atomization energy at 0 K (kcal/mol): -1993.060200314
Atomization energy at 298.15 K (kcal/mol): -2005.5865349721
Atomization enthalpy at 298.15 K (kcal/mol): -2017.441435
Atomization free energy at 298.15 K (kcal/mol): -1852.2245903901