Molecule SMILES: O=C1OC2C(NC12)C#N
Rotational constants A, B, C (GHz): 5.78315, 1.04523, 0.96355
Dipole moment mu (Debye): 1.3778
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1131.8827
Zero-point vibrational energy (Hartree): 0.090133
Internal energy at 0 K (Hartree): -452.735611
Internal energy at 298.15 K (Hartree): -452.728451
Enthalpy at 298.15 K (Hartree): -452.727507
Free energy at 298.15 K (Hartree): -452.767716
Heat capacity at 298.15 K (cal/mol K): 26.132
Atomization energy at 0 K (kcal/mol): -1382.8911565111
Atomization energy at 298.15 K (kcal/mol): -1389.9525152881
Atomization enthalpy at 298.15 K (kcal/mol): -1397.063447276
Atomization free energy at 298.15 K (kcal/mol): -1293.023082585