Molecule SMILES: C1C2(CN1)C(=O)OC=N2
Rotational constants A, B, C (GHz): 2.98646, 1.64895, 1.26634
Dipole moment mu (Debye): 2.8425
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 971.4436
Zero-point vibrational energy (Hartree): 0.114449
Internal energy at 0 K (Hartree): -453.959603
Internal energy at 298.15 K (Hartree): -453.952408
Enthalpy at 298.15 K (Hartree): -453.951463
Free energy at 298.15 K (Hartree): -453.991674
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1523.1055325251
Atomization energy at 298.15 K (kcal/mol): -1531.922033975
Atomization enthalpy at 298.15 K (kcal/mol): -1540.218330464
Atomization free energy at 298.15 K (kcal/mol): -1419.8451615211