Molecule SMILES: OC1CN(CC#N)C1=N
Rotational constants A, B, C (GHz): 2.70348, 1.10961, 1.03413
Dipole moment mu (Debye): 3.7629
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1212.6394
Zero-point vibrational energy (Hartree): 0.123798
Internal energy at 0 K (Hartree): -434.056233
Internal energy at 298.15 K (Hartree): -434.047117
Enthalpy at 298.15 K (Hartree): -434.046173
Free energy at 298.15 K (Hartree): -434.091456
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1571.4707887001
Atomization energy at 298.15 K (kcal/mol): -1579.9703981051
Atomization enthalpy at 298.15 K (kcal/mol): -1588.860318108
Atomization free energy at 298.15 K (kcal/mol): -1463.450761931