Molecule SMILES: C1CC2=CCOCCC12
Rotational constants A, B, C (GHz): 2.89085, 1.49292, 1.07793
Dipole moment mu (Debye): 1.2262
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1161.2743
Zero-point vibrational energy (Hartree): 0.184836
Internal energy at 0 K (Hartree): -387.080777
Internal energy at 298.15 K (Hartree): -387.072915
Enthalpy at 298.15 K (Hartree): -387.071971
Free energy at 298.15 K (Hartree): -387.113001
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -2032.3422637141
Atomization energy at 298.15 K (kcal/mol): -2046.0734156521
Atomization enthalpy at 298.15 K (kcal/mol): -2057.92831568
Atomization free energy at 298.15 K (kcal/mol): -1889.9372537811