Molecule SMILES: CC12NC1C(C#N)C2O
Rotational constants A, B, C (GHz): 3.24747, 1.3021, 1.11921
Dipole moment mu (Debye): 6.0559
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1112.3902
Zero-point vibrational energy (Hartree): 0.136036
Internal energy at 0 K (Hartree): -417.980412
Internal energy at 298.15 K (Hartree): -417.971953
Enthalpy at 298.15 K (Hartree): -417.971008
Free energy at 298.15 K (Hartree): -418.013396
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1672.496600155
Atomization energy at 298.15 K (kcal/mol): -1682.297663226
Atomization enthalpy at 298.15 K (kcal/mol): -1691.779951725
Atomization free energy at 298.15 K (kcal/mol): -1556.694206768