Molecule SMILES: CN1C(=O)OC=CC1=N
Rotational constants A, B, C (GHz): 2.40288, 2.00191, 1.09954
Dipole moment mu (Debye): 3.3673
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1026.5904
Zero-point vibrational energy (Hartree): 0.114397
Internal energy at 0 K (Hartree): -454.010002
Internal energy at 298.15 K (Hartree): -454.002283
Enthalpy at 298.15 K (Hartree): -454.001339
Free energy at 298.15 K (Hartree): -454.042515
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1554.731358616
Atomization energy at 298.15 K (kcal/mol): -1563.21904535
Atomization enthalpy at 298.15 K (kcal/mol): -1571.515969348
Atomization free energy at 298.15 K (kcal/mol): -1451.74834659