Molecule SMILES: O=CC1NC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.43595, 1.18723, 0.98042
Dipole moment mu (Debye): 3.7341
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1186.0197
Zero-point vibrational energy (Hartree): 0.086508
Internal energy at 0 K (Hartree): -452.731929
Internal energy at 298.15 K (Hartree): -452.723281
Enthalpy at 298.15 K (Hartree): -452.722337
Free energy at 298.15 K (Hartree): -452.766054
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1380.580668373
Atomization energy at 298.15 K (kcal/mol): -1386.7082937581
Atomization enthalpy at 298.15 K (kcal/mol): -1393.819225746
Atomization free energy at 298.15 K (kcal/mol): -1291.980162627