Molecule SMILES: C1COCC2(CC2)C=C1
Rotational constants A, B, C (GHz): 2.85309, 1.40925, 1.07913
Dipole moment mu (Debye): 0.9154
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1184.2968
Zero-point vibrational energy (Hartree): 0.184598
Internal energy at 0 K (Hartree): -387.079282
Internal energy at 298.15 K (Hartree): -387.071191
Enthalpy at 298.15 K (Hartree): -387.070247
Free energy at 298.15 K (Hartree): -387.111947
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -2031.404137759
Atomization energy at 298.15 K (kcal/mol): -2044.9915901361
Atomization enthalpy at 298.15 K (kcal/mol): -2056.846490164
Atomization free energy at 298.15 K (kcal/mol): -1889.275859295