Molecule SMILES: OC1C2C3C1NC23C#N
Rotational constants A, B, C (GHz): 4.6751, 1.18094, 1.07106
Dipole moment mu (Debye): 4.6863
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1085.6421
Zero-point vibrational energy (Hartree): 0.113647
Internal energy at 0 K (Hartree): -416.733893
Internal energy at 298.15 K (Hartree): -416.72665
Enthalpy at 298.15 K (Hartree): -416.725706
Free energy at 298.15 K (Hartree): -416.765486
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1518.1463288981
Atomization energy at 298.15 K (kcal/mol): -1526.9333374251
Atomization enthalpy at 298.15 K (kcal/mol): -1535.230261423
Atomization free energy at 298.15 K (kcal/mol): -1414.8420322641