Molecule SMILES: C1C2C3OCC=CC1C23
Rotational constants A, B, C (GHz): 2.75641, 1.97522, 1.43587
Dipole moment mu (Debye): 1.1931
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 949.5508
Zero-point vibrational energy (Hartree): 0.162373
Internal energy at 0 K (Hartree): -385.855653
Internal energy at 298.15 K (Hartree): -385.848857
Enthalpy at 298.15 K (Hartree): -385.847912
Free energy at 298.15 K (Hartree): -385.886462
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1891.4175475121
Atomization energy at 298.15 K (kcal/mol): -1904.040518556
Atomization enthalpy at 298.15 K (kcal/mol): -1914.708799065
Atomization free energy at 298.15 K (kcal/mol): -1761.495574116