Molecule SMILES: OC1C2C3NC3C12C#N
Rotational constants A, B, C (GHz): 2.85563, 1.51819, 1.22107
Dipole moment mu (Debye): 5.3694
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1009.2048
Zero-point vibrational energy (Hartree): 0.113403
Internal energy at 0 K (Hartree): -416.727878
Internal energy at 298.15 K (Hartree): -416.720727
Enthalpy at 298.15 K (Hartree): -416.719783
Free energy at 298.15 K (Hartree): -416.759372
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1514.371862263
Atomization energy at 298.15 K (kcal/mol): -1523.216601618
Atomization enthalpy at 298.15 K (kcal/mol): -1531.513525616
Atomization free energy at 298.15 K (kcal/mol): -1411.005442238