Molecule SMILES: OC12C3CC11C=CC2N31
Rotational constants A, B, C (GHz): 2.69839, 2.20048, 1.77608
Dipole moment mu (Debye): 1.8767
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 829.0732
Zero-point vibrational energy (Hartree): 0.1249
Internal energy at 0 K (Hartree): -400.622412
Internal energy at 298.15 K (Hartree): -400.615896
Enthalpy at 298.15 K (Hartree): -400.614952
Free energy at 298.15 K (Hartree): -400.652774
Heat capacity at 298.15 K (cal/mol K): 27.345
Atomization energy at 0 K (kcal/mol): -1596.7951694131
Atomization energy at 298.15 K (kcal/mol): -1606.9275572361
Atomization enthalpy at 298.15 K (kcal/mol): -1615.817477239
Atomization free energy at 298.15 K (kcal/mol): -1486.3410352331