Molecule SMILES: NC(=O)C1NC1CC#N
Rotational constants A, B, C (GHz): 4.27971, 0.85914, 0.78228
Dipole moment mu (Debye): 7.5833
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1414.857
Zero-point vibrational energy (Hartree): 0.124356
Internal energy at 0 K (Hartree): -434.085816
Internal energy at 298.15 K (Hartree): -434.076679
Enthalpy at 298.15 K (Hartree): -434.075735
Free energy at 298.15 K (Hartree): -434.120728
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1590.034387447
Atomization energy at 298.15 K (kcal/mol): -1598.5208191631
Atomization enthalpy at 298.15 K (kcal/mol): -1607.410739166
Atomization free energy at 298.15 K (kcal/mol): -1481.819205379