Molecule SMILES: COC1(C)CCC=C1
Rotational constants A, B, C (GHz): 3.12274, 1.7197, 1.56078
Dipole moment mu (Debye): 0.9574
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 958.3728
Zero-point vibrational energy (Hartree): 0.176322
Internal energy at 0 K (Hartree): -349.010336
Internal energy at 298.15 K (Hartree): -349.001762
Enthalpy at 298.15 K (Hartree): -349.000818
Free energy at 298.15 K (Hartree): -349.043328
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1891.987953193
Atomization energy at 298.15 K (kcal/mol): -1904.38313847
Atomization enthalpy at 298.15 K (kcal/mol): -1915.645670002
Atomization free energy at 298.15 K (kcal/mol): -1759.191988577