Molecule SMILES: CC1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.53684, 1.849, 1.386
Dipole moment mu (Debye): 3.2471
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 923.8011
Zero-point vibrational energy (Hartree): 0.154892
Internal energy at 0 K (Hartree): -347.8331
Internal energy at 298.15 K (Hartree): -347.82584
Enthalpy at 298.15 K (Hartree): -347.824896
Free energy at 298.15 K (Hartree): -347.864392
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1781.113387983
Atomization energy at 298.15 K (kcal/mol): -1792.5560145981
Atomization enthalpy at 298.15 K (kcal/mol): -1802.63255412
Atomization free energy at 298.15 K (kcal/mol): -1660.6216198391