Molecule SMILES: OC1CNC1C#CC#N
Rotational constants A, B, C (GHz): 4.39888, 0.76357, 0.69156
Dipole moment mu (Debye): 5.8663
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1556.2912
Zero-point vibrational energy (Hartree): 0.112827
Internal energy at 0 K (Hartree): -416.758985
Internal energy at 298.15 K (Hartree): -416.750386
Enthalpy at 298.15 K (Hartree): -416.749442
Free energy at 298.15 K (Hartree): -416.793158
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1533.891784726
Atomization energy at 298.15 K (kcal/mol): -1541.8278910491
Atomization enthalpy at 298.15 K (kcal/mol): -1550.124815047
Atomization free energy at 298.15 K (kcal/mol): -1432.206461312