Molecule SMILES: CC1CC11C2CC2C1=O
Rotational constants A, B, C (GHz): 2.51353, 1.55409, 1.15418
Dipole moment mu (Debye): 3.2852
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1120.5049
Zero-point vibrational energy (Hartree): 0.158722
Internal energy at 0 K (Hartree): -385.872339
Internal energy at 298.15 K (Hartree): -385.863968
Enthalpy at 298.15 K (Hartree): -385.863024
Free energy at 298.15 K (Hartree): -385.905244
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1901.8881626861
Atomization energy at 298.15 K (kcal/mol): -1913.5228070551
Atomization enthalpy at 298.15 K (kcal/mol): -1924.191715073
Atomization free energy at 298.15 K (kcal/mol): -1773.2814481541