Molecule SMILES: OC1C2C=CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.73028, 1.71168, 1.42663
Dipole moment mu (Debye): 2.1211
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 972.5067
Zero-point vibrational energy (Hartree): 0.149343
Internal energy at 0 K (Hartree): -401.907297
Internal energy at 298.15 K (Hartree): -401.899908
Enthalpy at 298.15 K (Hartree): -401.898964
Free energy at 298.15 K (Hartree): -401.938783
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1775.2204509641
Atomization energy at 298.15 K (kcal/mol): -1786.582128918
Atomization enthalpy at 298.15 K (kcal/mol): -1796.658040931
Atomization free energy at 298.15 K (kcal/mol): -1652.100675128