Molecule SMILES: NC1C(OC=O)C1C#N
Rotational constants A, B, C (GHz): 2.23747, 1.33657, 1.04824
Dipole moment mu (Debye): 5.2738
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1157.0378
Zero-point vibrational energy (Hartree): 0.111447
Internal energy at 0 K (Hartree): -453.946834
Internal energy at 298.15 K (Hartree): -453.937815
Enthalpy at 298.15 K (Hartree): -453.936871
Free energy at 298.15 K (Hartree): -453.981373
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1515.0928701041
Atomization energy at 298.15 K (kcal/mol): -1522.764795138
Atomization enthalpy at 298.15 K (kcal/mol): -1531.061719136
Atomization free energy at 298.15 K (kcal/mol): -1413.381191312