Molecule SMILES: O=C1CNC1C#CC#N
Rotational constants A, B, C (GHz): 4.28067, 0.75179, 0.66979
Dipole moment mu (Debye): 6.3182
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1564.5509
Zero-point vibrational energy (Hartree): 0.088568
Internal energy at 0 K (Hartree): -415.575756
Internal energy at 298.15 K (Hartree): -415.567554
Enthalpy at 298.15 K (Hartree): -415.56661
Free energy at 298.15 K (Hartree): -415.609685
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1419.2565580791
Atomization energy at 298.15 K (kcal/mol): -1425.664679987
Atomization enthalpy at 298.15 K (kcal/mol): -1432.775611975
Atomization free energy at 298.15 K (kcal/mol): -1330.7890842411