Molecule SMILES: CC1OC2CC=C(C)C12
Rotational constants A, B, C (GHz): 2.14533, 1.85731, 1.21337
Dipole moment mu (Debye): 1.6998
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1111.5386
Zero-point vibrational energy (Hartree): 0.183006
Internal energy at 0 K (Hartree): -387.101424
Internal energy at 298.15 K (Hartree): -387.09293
Enthalpy at 298.15 K (Hartree): -387.091985
Free energy at 298.15 K (Hartree): -387.134264
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -2045.2984420371
Atomization energy at 298.15 K (kcal/mol): -2058.6330082871
Atomization enthalpy at 298.15 K (kcal/mol): -2070.487280806
Atomization free energy at 298.15 K (kcal/mol): -1903.279977648