Molecule SMILES: N=C1OC(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.89673, 1.3095, 1.06366
Dipole moment mu (Debye): 3.8827
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1089.5968
Zero-point vibrational energy (Hartree): 0.089192
Internal energy at 0 K (Hartree): -452.774391
Internal energy at 298.15 K (Hartree): -452.766708
Enthalpy at 298.15 K (Hartree): -452.765764
Free energy at 298.15 K (Hartree): -452.807744
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1407.225955531
Atomization energy at 298.15 K (kcal/mol): -1413.9591271011
Atomization enthalpy at 298.15 K (kcal/mol): -1421.070059089
Atomization free energy at 298.15 K (kcal/mol): -1318.1410128371