Molecule SMILES: CCC1=COC=NC1=N
Rotational constants A, B, C (GHz): 2.8476, 1.43482, 1.02715
Dipole moment mu (Debye): 2.7767
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1155.7367
Zero-point vibrational energy (Hartree): 0.13777
Internal energy at 0 K (Hartree): -418.044542
Internal energy at 298.15 K (Hartree): -418.036489
Enthalpy at 298.15 K (Hartree): -418.035545
Free energy at 298.15 K (Hartree): -418.077445
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1712.738752325
Atomization energy at 298.15 K (kcal/mol): -1722.79458405
Atomization enthalpy at 298.15 K (kcal/mol): -1732.2775000581
Atomization free energy at 298.15 K (kcal/mol): -1596.885530709