Molecule SMILES: C1C23CCOC12C=CC3
Rotational constants A, B, C (GHz): 3.11469, 1.74052, 1.48029
Dipole moment mu (Debye): 1.503
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 955.0956
Zero-point vibrational energy (Hartree): 0.161929
Internal energy at 0 K (Hartree): -385.883432
Internal energy at 298.15 K (Hartree): -385.876553
Enthalpy at 298.15 K (Hartree): -385.875608
Free energy at 298.15 K (Hartree): -385.914254
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1908.8491200231
Atomization energy at 298.15 K (kcal/mol): -1921.4200078201
Atomization enthalpy at 298.15 K (kcal/mol): -1932.088288329
Atomization free energy at 298.15 K (kcal/mol): -1778.9353042441