Molecule SMILES: CC1(O)C=C2CC3C2C13
Rotational constants A, B, C (GHz): 3.29395, 1.50482, 1.42943
Dipole moment mu (Debye): 1.7142
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 999.1024
Zero-point vibrational energy (Hartree): 0.158587
Internal energy at 0 K (Hartree): -385.789347
Internal energy at 298.15 K (Hartree): -385.7816
Enthalpy at 298.15 K (Hartree): -385.780655
Free energy at 298.15 K (Hartree): -385.820901
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1849.8099357581
Atomization energy at 298.15 K (kcal/mol): -1861.8361457431
Atomization enthalpy at 298.15 K (kcal/mol): -1872.504426252
Atomization free energy at 298.15 K (kcal/mol): -1720.355456567