Molecule SMILES: CCC1=COC(=N)C=N1
Rotational constants A, B, C (GHz): 4.55633, 1.02803, 0.8901
Dipole moment mu (Debye): 2.7184
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1312.3058
Zero-point vibrational energy (Hartree): 0.13667
Internal energy at 0 K (Hartree): -418.03522
Internal energy at 298.15 K (Hartree): -418.027014
Enthalpy at 298.15 K (Hartree): -418.026069
Free energy at 298.15 K (Hartree): -418.068471
Heat capacity at 298.15 K (cal/mol K): 30.531
Atomization energy at 0 K (kcal/mol): -1706.8891134271
Atomization energy at 298.15 K (kcal/mol): -1716.848936275
Atomization enthalpy at 298.15 K (kcal/mol): -1726.3312247741
Atomization free energy at 298.15 K (kcal/mol): -1591.254264943