Molecule SMILES: CN1C(COC1=O)C#N
Rotational constants A, B, C (GHz): 2.57577, 1.49649, 1.1398
Dipole moment mu (Debye): 4.2411
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1063.4912
Zero-point vibrational energy (Hartree): 0.113572
Internal energy at 0 K (Hartree): -454.000821
Internal energy at 298.15 K (Hartree): -453.992499
Enthalpy at 298.15 K (Hartree): -453.991554
Free energy at 298.15 K (Hartree): -454.034382
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1548.970198487
Atomization energy at 298.15 K (kcal/mol): -1557.079497294
Atomization enthalpy at 298.15 K (kcal/mol): -1565.375793783
Atomization free energy at 298.15 K (kcal/mol): -1446.644815893