Molecule SMILES: COC1C(NC1=N)C#N
Rotational constants A, B, C (GHz): 2.56135, 1.22719, 0.89454
Dipole moment mu (Debye): 2.9629
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1267.7436
Zero-point vibrational energy (Hartree): 0.123668
Internal energy at 0 K (Hartree): -434.05058
Internal energy at 298.15 K (Hartree): -434.041599
Enthalpy at 298.15 K (Hartree): -434.040655
Free energy at 298.15 K (Hartree): -434.08478
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1567.9234803231
Atomization energy at 298.15 K (kcal/mol): -1576.5078034431
Atomization enthalpy at 298.15 K (kcal/mol): -1585.397723446
Atomization free energy at 298.15 K (kcal/mol): -1459.2615118471