Molecule SMILES: CCC1(CC1CO)C=O
Rotational constants A, B, C (GHz): 2.68438, 0.95691, 0.82697
Dipole moment mu (Debye): 3.0315
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1470.4841
Zero-point vibrational energy (Hartree): 0.179922
Internal energy at 0 K (Hartree): -424.224021
Internal energy at 298.15 K (Hartree): -424.213602
Enthalpy at 298.15 K (Hartree): -424.212658
Free energy at 298.15 K (Hartree): -424.259815
Heat capacity at 298.15 K (cal/mol K): 37.339
Atomization energy at 0 K (kcal/mol): -1985.5533101471
Atomization energy at 298.15 K (kcal/mol): -1997.6792940631
Atomization enthalpy at 298.15 K (kcal/mol): -2009.534194091
Atomization free energy at 298.15 K (kcal/mol): -1845.1324836721