Molecule SMILES: OC1CN(CC#C)C1=N
Rotational constants A, B, C (GHz): 2.65898, 1.11749, 1.03906
Dipole moment mu (Debye): 2.678
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1233.1022
Zero-point vibrational energy (Hartree): 0.13433
Internal energy at 0 K (Hartree): -417.950914
Internal energy at 298.15 K (Hartree): -417.94151
Enthalpy at 298.15 K (Hartree): -417.940566
Free energy at 298.15 K (Hartree): -417.986161
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1653.9863396731
Atomization energy at 298.15 K (kcal/mol): -1663.194406739
Atomization enthalpy at 298.15 K (kcal/mol): -1672.677322747
Atomization free energy at 298.15 K (kcal/mol): -1539.603999153