Molecule SMILES: OC1C2C3NC1C23C#N
Rotational constants A, B, C (GHz): 4.04941, 1.2369, 1.14682
Dipole moment mu (Debye): 2.8243
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1051.7894
Zero-point vibrational energy (Hartree): 0.11479
Internal energy at 0 K (Hartree): -416.749967
Internal energy at 298.15 K (Hartree): -416.74301
Enthalpy at 298.15 K (Hartree): -416.742066
Free energy at 298.15 K (Hartree): -416.781409
Heat capacity at 298.15 K (cal/mol K): 27.386
Atomization energy at 0 K (kcal/mol): -1528.2329085641
Atomization energy at 298.15 K (kcal/mol): -1537.199384665
Atomization enthalpy at 298.15 K (kcal/mol): -1545.496308663
Atomization free energy at 298.15 K (kcal/mol): -1424.833858071