Molecule SMILES: CC1CC2OC1C(C)=C2
Rotational constants A, B, C (GHz): 2.17938, 1.90165, 1.36713
Dipole moment mu (Debye): 1.6918
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1055.5542
Zero-point vibrational energy (Hartree): 0.184016
Internal energy at 0 K (Hartree): -387.102447
Internal energy at 298.15 K (Hartree): -387.094314
Enthalpy at 298.15 K (Hartree): -387.09337
Free energy at 298.15 K (Hartree): -387.13466
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -2045.940383744
Atomization energy at 298.15 K (kcal/mol): -2059.5014807431
Atomization enthalpy at 298.15 K (kcal/mol): -2071.356380771
Atomization free energy at 298.15 K (kcal/mol): -1903.528471212