Molecule SMILES: O=CC(=O)C1NC1C#N
Rotational constants A, B, C (GHz): 3.01163, 1.11311, 0.98256
Dipole moment mu (Debye): 4.6195
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.1152
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1179.9808
Zero-point vibrational energy (Hartree): 0.087542
Internal energy at 0 K (Hartree): -452.731293
Internal energy at 298.15 K (Hartree): -452.722855
Enthalpy at 298.15 K (Hartree): -452.721911
Free energy at 298.15 K (Hartree): -452.765605
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1380.181572649
Atomization energy at 298.15 K (kcal/mol): -1386.440974924
Atomization enthalpy at 298.15 K (kcal/mol): -1393.551906912
Atomization free energy at 298.15 K (kcal/mol): -1291.698411086