Molecule SMILES: CNC(=O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.83674, 1.23884, 0.9707
Dipole moment mu (Debye): 5.7721
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1204.5779
Zero-point vibrational energy (Hartree): 0.111237
Internal energy at 0 K (Hartree): -453.957007
Internal energy at 298.15 K (Hartree): -453.947862
Enthalpy at 298.15 K (Hartree): -453.946918
Free energy at 298.15 K (Hartree): -453.991609
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1521.476519161
Atomization energy at 298.15 K (kcal/mol): -1529.069378061
Atomization enthalpy at 298.15 K (kcal/mol): -1537.366302059
Atomization free energy at 298.15 K (kcal/mol): -1419.804373436