Molecule SMILES: CC1C=C(CO)C2CC12
Rotational constants A, B, C (GHz): 2.82147, 1.1986, 0.93645
Dipole moment mu (Debye): 1.4837
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1316.1008
Zero-point vibrational energy (Hartree): 0.182616
Internal energy at 0 K (Hartree): -387.085973
Internal energy at 298.15 K (Hartree): -387.076933
Enthalpy at 298.15 K (Hartree): -387.075989
Free energy at 298.15 K (Hartree): -387.119668
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -2035.6028004781
Atomization energy at 298.15 K (kcal/mol): -2048.5947468141
Atomization enthalpy at 298.15 K (kcal/mol): -2060.449646842
Atomization free energy at 298.15 K (kcal/mol): -1894.120856284