Molecule SMILES: CC1CC2(COC2)C=C1
Rotational constants A, B, C (GHz): 3.98763, 1.03921, 0.96841
Dipole moment mu (Debye): 2.053
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1308.8304
Zero-point vibrational energy (Hartree): 0.183274
Internal energy at 0 K (Hartree): -387.083364
Internal energy at 298.15 K (Hartree): -387.074801
Enthalpy at 298.15 K (Hartree): -387.073857
Free energy at 298.15 K (Hartree): -387.11731
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -2033.9656294971
Atomization energy at 298.15 K (kcal/mol): -2047.2568976261
Atomization enthalpy at 298.15 K (kcal/mol): -2059.111797654
Atomization free energy at 298.15 K (kcal/mol): -1892.641190062