Molecule SMILES: CC12NC1C(=O)C2C#N
Rotational constants A, B, C (GHz): 1.99247, 1.76983, 1.15497
Dipole moment mu (Debye): 6.5277
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1071.5055
Zero-point vibrational energy (Hartree): 0.111658
Internal energy at 0 K (Hartree): -416.791274
Internal energy at 298.15 K (Hartree): -416.783079
Enthalpy at 298.15 K (Hartree): -416.782134
Free energy at 298.15 K (Hartree): -416.824251
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1554.153422827
Atomization energy at 298.15 K (kcal/mol): -1562.343042786
Atomization enthalpy at 298.15 K (kcal/mol): -1570.639339275
Atomization free energy at 298.15 K (kcal/mol): -1451.717598649