Molecule SMILES: C1CC2C=CCOC12
Rotational constants A, B, C (GHz): 3.75134, 2.14903, 1.55822
Dipole moment mu (Debye): 1.0807
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 847.1742
Zero-point vibrational energy (Hartree): 0.156209
Internal energy at 0 K (Hartree): -347.797233
Internal energy at 298.15 K (Hartree): -347.790619
Enthalpy at 298.15 K (Hartree): -347.789675
Free energy at 298.15 K (Hartree): -347.827842
Heat capacity at 298.15 K (cal/mol K): 26.437
Atomization energy at 0 K (kcal/mol): -1758.6065226801
Atomization energy at 298.15 K (kcal/mol): -1770.4545201091
Atomization enthalpy at 298.15 K (kcal/mol): -1780.531059631
Atomization free energy at 298.15 K (kcal/mol): -1637.686165889