Molecule SMILES: CC12C3CCC1CC23O
Rotational constants A, B, C (GHz): 2.34609, 1.68065, 1.45762
Dipole moment mu (Debye): 1.0851
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1044.6389
Zero-point vibrational energy (Hartree): 0.183495
Internal energy at 0 K (Hartree): -387.080414
Internal energy at 298.15 K (Hartree): -387.072098
Enthalpy at 298.15 K (Hartree): -387.071154
Free energy at 298.15 K (Hartree): -387.112622
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -2032.1144779471
Atomization energy at 298.15 K (kcal/mol): -2045.5607407991
Atomization enthalpy at 298.15 K (kcal/mol): -2057.415640827
Atomization free energy at 298.15 K (kcal/mol): -1889.6994278701