Molecule SMILES: OC1C2C3NC1(C#N)C23
Rotational constants A, B, C (GHz): 2.75744, 1.66502, 1.34566
Dipole moment mu (Debye): 4.6934
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 953.0123
Zero-point vibrational energy (Hartree): 0.114242
Internal energy at 0 K (Hartree): -416.74509
Internal energy at 298.15 K (Hartree): -416.738134
Enthalpy at 298.15 K (Hartree): -416.73719
Free energy at 298.15 K (Hartree): -416.776387
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1525.172547171
Atomization energy at 298.15 K (kcal/mol): -1534.1396507811
Atomization enthalpy at 298.15 K (kcal/mol): -1542.436574779
Atomization free energy at 298.15 K (kcal/mol): -1421.682507873