Molecule SMILES: OC1CCC2CC12C=O
Rotational constants A, B, C (GHz): 2.45358, 1.52155, 1.12973
Dipole moment mu (Debye): 3.9966
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1118.0991
Zero-point vibrational energy (Hartree): 0.159434
Internal energy at 0 K (Hartree): -423.039477
Internal energy at 298.15 K (Hartree): -423.031016
Enthalpy at 298.15 K (Hartree): -423.030072
Free energy at 298.15 K (Hartree): -423.072471
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1870.092909165
Atomization energy at 298.15 K (kcal/mol): -1881.6704502151
Atomization enthalpy at 298.15 K (kcal/mol): -1892.339358233
Atomization free energy at 298.15 K (kcal/mol): -1741.286019262