Molecule SMILES: CC1CCC(CO)C=C1
Rotational constants A, B, C (GHz): 3.36614, 0.95871, 0.85591
Dipole moment mu (Debye): 1.3687
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1457.6506
Zero-point vibrational energy (Hartree): 0.206799
Internal energy at 0 K (Hartree): -388.308888
Internal energy at 298.15 K (Hartree): -388.299418
Enthalpy at 298.15 K (Hartree): -388.298474
Free energy at 298.15 K (Hartree): -388.343043
Heat capacity at 298.15 K (cal/mol K): 36.313
Atomization energy at 0 K (kcal/mol): -2175.1413492991
Atomization energy at 298.15 K (kcal/mol): -2189.6405722531
Atomization enthalpy at 298.15 K (kcal/mol): -2202.681464291
Atomization free energy at 298.15 K (kcal/mol): -2020.5770974731