Molecule SMILES: CC1OC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.44083, 1.61557, 1.39053
Dipole moment mu (Debye): 1.2562
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 954.1765
Zero-point vibrational energy (Hartree): 0.15331
Internal energy at 0 K (Hartree): -347.79867
Internal energy at 298.15 K (Hartree): -347.791137
Enthalpy at 298.15 K (Hartree): -347.790193
Free energy at 298.15 K (Hartree): -347.830458
Heat capacity at 298.15 K (cal/mol K): 29.311
Atomization energy at 0 K (kcal/mol): -1759.5082531131
Atomization energy at 298.15 K (kcal/mol): -1770.779569771
Atomization enthalpy at 298.15 K (kcal/mol): -1780.856109293
Atomization free energy at 298.15 K (kcal/mol): -1639.327729433