Molecule SMILES: OC12C3C1C1=CC2N3C1
Rotational constants A, B, C (GHz): 3.68277, 1.87185, 1.7188
Dipole moment mu (Debye): 1.6432
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.1027
Electronic spatial extent r2 (Bohr^2): 822.0189
Zero-point vibrational energy (Hartree): 0.124445
Internal energy at 0 K (Hartree): -400.563576
Internal energy at 298.15 K (Hartree): -400.557012
Enthalpy at 298.15 K (Hartree): -400.556068
Free energy at 298.15 K (Hartree): -400.593874
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1559.8750498891
Atomization energy at 298.15 K (kcal/mol): -1569.97731728
Atomization enthalpy at 298.15 K (kcal/mol): -1578.867237283
Atomization free energy at 298.15 K (kcal/mol): -1449.3807551331