Molecule SMILES: CC1(CCC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.70371, 1.289, 1.13757
Dipole moment mu (Debye): 1.3839
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1159.581
Zero-point vibrational energy (Hartree): 0.157307
Internal energy at 0 K (Hartree): -423.011309
Internal energy at 298.15 K (Hartree): -423.002241
Enthalpy at 298.15 K (Hartree): -423.001297
Free energy at 298.15 K (Hartree): -423.046017
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -1852.4172356531
Atomization energy at 298.15 K (kcal/mol): -1863.6138787401
Atomization enthalpy at 298.15 K (kcal/mol): -1874.2827867581
Atomization free energy at 298.15 K (kcal/mol): -1724.6858961761