Molecule SMILES: CC12NC=NC1CC2=O
Rotational constants A, B, C (GHz): 2.44374, 1.736, 1.47063
Dipole moment mu (Debye): 1.5785
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 967.2846
Zero-point vibrational energy (Hartree): 0.136192
Internal energy at 0 K (Hartree): -418.028898
Internal energy at 298.15 K (Hartree): -418.020885
Enthalpy at 298.15 K (Hartree): -418.019941
Free energy at 298.15 K (Hartree): -418.061518
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1702.922001529
Atomization energy at 298.15 K (kcal/mol): -1713.0029336141
Atomization enthalpy at 298.15 K (kcal/mol): -1722.485849622
Atomization free energy at 298.15 K (kcal/mol): -1586.891194866