Molecule SMILES: NC(=O)C1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.23781, 1.39701, 1.22625
Dipole moment mu (Debye): 4.4852
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1073.5136
Zero-point vibrational energy (Hartree): 0.112143
Internal energy at 0 K (Hartree): -453.970585
Internal energy at 298.15 K (Hartree): -453.961697
Enthalpy at 298.15 K (Hartree): -453.960753
Free energy at 298.15 K (Hartree): -454.004664
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1529.9968363631
Atomization energy at 298.15 K (kcal/mol): -1537.750965076
Atomization enthalpy at 298.15 K (kcal/mol): -1546.047889074
Atomization free energy at 298.15 K (kcal/mol): -1427.996503431