Molecule SMILES: CC1OC2C=CCC12
Rotational constants A, B, C (GHz): 3.31981, 2.14509, 1.74695
Dipole moment mu (Debye): 1.8328
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 828.4805
Zero-point vibrational energy (Hartree): 0.155477
Internal energy at 0 K (Hartree): -347.802399
Internal energy at 298.15 K (Hartree): -347.795498
Enthalpy at 298.15 K (Hartree): -347.794554
Free energy at 298.15 K (Hartree): -347.833399
Heat capacity at 298.15 K (cal/mol K): 27.154
Atomization energy at 0 K (kcal/mol): -1761.848234174
Atomization energy at 298.15 K (kcal/mol): -1773.51613652
Atomization enthalpy at 298.15 K (kcal/mol): -1783.592676042
Atomization free energy at 298.15 K (kcal/mol): -1641.173233402