Molecule SMILES: NC1=NCCC1(O)C#N
Rotational constants A, B, C (GHz): 2.11355, 1.6398, 1.37599
Dipole moment mu (Debye): 3.3058
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1020.3209
Zero-point vibrational energy (Hartree): 0.125121
Internal energy at 0 K (Hartree): -434.094154
Internal energy at 298.15 K (Hartree): -434.085602
Enthalpy at 298.15 K (Hartree): -434.084658
Free energy at 298.15 K (Hartree): -434.127093
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1595.266557489
Atomization energy at 298.15 K (kcal/mol): -1604.12008197
Atomization enthalpy at 298.15 K (kcal/mol): -1613.010001973
Atomization free energy at 298.15 K (kcal/mol): -1485.813300164