Molecule SMILES: OC1C2NC1C2C#N
Rotational constants A, B, C (GHz): 4.37902, 1.60911, 1.35739
Dipole moment mu (Debye): 3.929
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 878.0517
Zero-point vibrational energy (Hartree): 0.108839
Internal energy at 0 K (Hartree): -378.656989
Internal energy at 298.15 K (Hartree): -378.650525
Enthalpy at 298.15 K (Hartree): -378.649581
Free energy at 298.15 K (Hartree): -378.687632
Heat capacity at 298.15 K (cal/mol K): 24.992
Atomization energy at 0 K (kcal/mol): -1373.73642771
Atomization energy at 298.15 K (kcal/mol): -1382.123085495
Atomization enthalpy at 298.15 K (kcal/mol): -1389.827640997
Atomization free energy at 298.15 K (kcal/mol): -1278.963115931