Molecule SMILES: O=C1CC2C=CCOC12
Rotational constants A, B, C (GHz): 2.51996, 1.79112, 1.4054
Dipole moment mu (Debye): 2.7356
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 966.826
Zero-point vibrational energy (Hartree): 0.137002
Internal energy at 0 K (Hartree): -421.832047
Internal energy at 298.15 K (Hartree): -421.824744
Enthalpy at 298.15 K (Hartree): -421.8238
Free energy at 298.15 K (Hartree): -421.863946
Heat capacity at 298.15 K (cal/mol K): 28.463
Atomization energy at 0 K (kcal/mol): -1740.2713372091
Atomization energy at 298.15 K (kcal/mol): -1750.798428193
Atomization enthalpy at 298.15 K (kcal/mol): -1760.281344201
Atomization free energy at 298.15 K (kcal/mol): -1624.148286723