Molecule SMILES: C1OC2C=CC1CC=C2
Rotational constants A, B, C (GHz): 2.22315, 2.09407, 1.79843
Dipole moment mu (Debye): 1.597
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 908.9203
Zero-point vibrational energy (Hartree): 0.162797
Internal energy at 0 K (Hartree): -385.894187
Internal energy at 298.15 K (Hartree): -385.887248
Enthalpy at 298.15 K (Hartree): -385.886304
Free energy at 298.15 K (Hartree): -385.925198
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1915.597979318
Atomization energy at 298.15 K (kcal/mol): -1928.1312165751
Atomization enthalpy at 298.15 K (kcal/mol): -1938.800124593
Atomization free energy at 298.15 K (kcal/mol): -1785.8027627401