Molecule SMILES: CCC1CC1(OC)C=O
Rotational constants A, B, C (GHz): 2.14602, 1.18215, 0.87928
Dipole moment mu (Debye): 2.4669
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1415.9727
Zero-point vibrational energy (Hartree): 0.179095
Internal energy at 0 K (Hartree): -424.219021
Internal energy at 298.15 K (Hartree): -424.208613
Enthalpy at 298.15 K (Hartree): -424.207669
Free energy at 298.15 K (Hartree): -424.254741
Heat capacity at 298.15 K (cal/mol K): 37.102
Atomization energy at 0 K (kcal/mol): -1982.4157651471
Atomization energy at 298.15 K (kcal/mol): -1994.5486516621
Atomization enthalpy at 298.15 K (kcal/mol): -2006.4035516901
Atomization free energy at 298.15 K (kcal/mol): -1841.9485030061