Molecule SMILES: C1CN1C(=O)NCC#N
Rotational constants A, B, C (GHz): 4.57923, 0.80032, 0.7594
Dipole moment mu (Debye): 5.0387
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1485.0339
Zero-point vibrational energy (Hartree): 0.12438
Internal energy at 0 K (Hartree): -434.080762
Internal energy at 298.15 K (Hartree): -434.07174
Enthalpy at 298.15 K (Hartree): -434.070796
Free energy at 298.15 K (Hartree): -434.116397
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1586.862956961
Atomization energy at 298.15 K (kcal/mol): -1595.421552212
Atomization enthalpy at 298.15 K (kcal/mol): -1604.311472215
Atomization free energy at 298.15 K (kcal/mol): -1479.1014639001