Molecule SMILES: CC1C2C3C4C3C2(O)C14
Rotational constants A, B, C (GHz): 2.69893, 1.90804, 1.47191
Dipole moment mu (Debye): 1.2835
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 956.0841
Zero-point vibrational energy (Hartree): 0.159152
Internal energy at 0 K (Hartree): -385.815604
Internal energy at 298.15 K (Hartree): -385.808027
Enthalpy at 298.15 K (Hartree): -385.807083
Free energy at 298.15 K (Hartree): -385.847195
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1866.2864395711
Atomization energy at 298.15 K (kcal/mol): -1878.4193260861
Atomization enthalpy at 298.15 K (kcal/mol): -1889.088234104
Atomization free energy at 298.15 K (kcal/mol): -1736.8551782131