Molecule SMILES: OC1CNC1=NCC#C
Rotational constants A, B, C (GHz): 3.04364, 1.08353, 0.94942
Dipole moment mu (Debye): 2.0783
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1273.2325
Zero-point vibrational energy (Hartree): 0.134297
Internal energy at 0 K (Hartree): -417.948962
Internal energy at 298.15 K (Hartree): -417.939534
Enthalpy at 298.15 K (Hartree): -417.93859
Free energy at 298.15 K (Hartree): -417.983869
Heat capacity at 298.15 K (cal/mol K): 33.761
Atomization energy at 0 K (kcal/mol): -1652.761442105
Atomization energy at 298.15 K (kcal/mol): -1661.954448955
Atomization enthalpy at 298.15 K (kcal/mol): -1671.437364963
Atomization free energy at 298.15 K (kcal/mol): -1538.1657485251