Molecule SMILES: CC1CC2OCC1C=C2
Rotational constants A, B, C (GHz): 2.56512, 1.65062, 1.62539
Dipole moment mu (Debye): 1.5474
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 995.9543
Zero-point vibrational energy (Hartree): 0.185771
Internal energy at 0 K (Hartree): -387.104532
Internal energy at 298.15 K (Hartree): -387.097029
Enthalpy at 298.15 K (Hartree): -387.096085
Free energy at 298.15 K (Hartree): -387.136063
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -2047.2487400091
Atomization energy at 298.15 K (kcal/mol): -2061.2051676781
Atomization enthalpy at 298.15 K (kcal/mol): -2073.060067706
Atomization free energy at 298.15 K (kcal/mol): -1904.408866339