Molecule SMILES: CC1CC2C=CCOC12
Rotational constants A, B, C (GHz): 3.02592, 1.4759, 1.13244
Dipole moment mu (Debye): 1.0203
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1142.135
Zero-point vibrational energy (Hartree): 0.184141
Internal energy at 0 K (Hartree): -387.08916
Internal energy at 298.15 K (Hartree): -387.081062
Enthalpy at 298.15 K (Hartree): -387.080117
Free energy at 298.15 K (Hartree): -387.121626
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -2037.6026716611
Atomization energy at 298.15 K (kcal/mol): -2051.1857314751
Atomization enthalpy at 298.15 K (kcal/mol): -2063.040003994
Atomization free energy at 298.15 K (kcal/mol): -1895.3495189061