Molecule SMILES: CCC1C(CO)C1(C)C
Rotational constants A, B, C (GHz): 1.76154, 1.24357, 0.92457
Dipole moment mu (Debye): 1.8924
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1462.1055
Zero-point vibrational energy (Hartree): 0.226485
Internal energy at 0 K (Hartree): -389.484216
Internal energy at 298.15 K (Hartree): -389.472754
Enthalpy at 298.15 K (Hartree): -389.47181
Free energy at 298.15 K (Hartree): -389.521046
Heat capacity at 298.15 K (cal/mol K): 41.94
Atomization energy at 0 K (kcal/mol): -2284.8186273371
Atomization energy at 298.15 K (kcal/mol): -2299.8449578511
Atomization enthalpy at 298.15 K (kcal/mol): -2314.071841899
Atomization free energy at 298.15 K (kcal/mol): -2118.5620003141