Molecule SMILES: CC12NC(C=C1)C21CN1
Rotational constants A, B, C (GHz): 2.39318, 1.89282, 1.51537
Dipole moment mu (Debye): 1.9851
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 970.9731
Zero-point vibrational energy (Hartree): 0.16021
Internal energy at 0 K (Hartree): -381.987029
Internal energy at 298.15 K (Hartree): -381.979325
Enthalpy at 298.15 K (Hartree): -381.978381
Free energy at 298.15 K (Hartree): -382.018625
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1812.982060057
Atomization energy at 298.15 K (kcal/mol): -1825.0346254201
Atomization enthalpy at 298.15 K (kcal/mol): -1835.703533438
Atomization free energy at 298.15 K (kcal/mol): -1683.193746078