Molecule SMILES: CC1(O)CC=CC2OC12
Rotational constants A, B, C (GHz): 2.51706, 1.6807, 1.3757
Dipole moment mu (Debye): 1.8308
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1020.0801
Zero-point vibrational energy (Hartree): 0.158667
Internal energy at 0 K (Hartree): -423.020698
Internal energy at 298.15 K (Hartree): -423.012341
Enthalpy at 298.15 K (Hartree): -423.011397
Free energy at 298.15 K (Hartree): -423.053008
Heat capacity at 298.15 K (cal/mol K): 33.072
Atomization energy at 0 K (kcal/mol): -1858.3089176541
Atomization energy at 298.15 K (kcal/mol): -1869.95171964
Atomization enthalpy at 298.15 K (kcal/mol): -1880.620627658
Atomization free energy at 298.15 K (kcal/mol): -1729.0728115951