Molecule SMILES: CCC12C3CC1C(O)C23
Rotational constants A, B, C (GHz): 2.59883, 1.39141, 1.16277
Dipole moment mu (Debye): 1.9835
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1171.8955
Zero-point vibrational energy (Hartree): 0.182772
Internal energy at 0 K (Hartree): -387.041946
Internal energy at 298.15 K (Hartree): -387.03337
Enthalpy at 298.15 K (Hartree): -387.032425
Free energy at 298.15 K (Hartree): -387.075092
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -2007.9754617351
Atomization energy at 298.15 K (kcal/mol): -2021.2585722471
Atomization enthalpy at 298.15 K (kcal/mol): -2033.112844766
Atomization free energy at 298.15 K (kcal/mol): -1866.1490151001