Molecule SMILES: CC(O)C1CC1CO
Rotational constants A, B, C (GHz): 2.81481, 1.62716, 1.14029
Dipole moment mu (Debye): 3.1931
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1088.5731
Zero-point vibrational energy (Hartree): 0.176658
Internal energy at 0 K (Hartree): -386.126363
Internal energy at 298.15 K (Hartree): -386.117502
Enthalpy at 298.15 K (Hartree): -386.116558
Free energy at 298.15 K (Hartree): -386.159383
Heat capacity at 298.15 K (cal/mol K): 33.629
Atomization energy at 0 K (kcal/mol): -1828.1200871731
Atomization energy at 298.15 K (kcal/mol): -1840.334549858
Atomization enthalpy at 298.15 K (kcal/mol): -1851.59708139
Atomization free energy at 298.15 K (kcal/mol): -1695.085669137