Molecule SMILES: CCC1=CN=COC1=N
Rotational constants A, B, C (GHz): 2.85882, 1.43838, 1.03052
Dipole moment mu (Debye): 0.7102
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1153.9328
Zero-point vibrational energy (Hartree): 0.137391
Internal energy at 0 K (Hartree): -418.05032
Internal energy at 298.15 K (Hartree): -418.042226
Enthalpy at 298.15 K (Hartree): -418.041282
Free energy at 298.15 K (Hartree): -418.08323
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1716.364499327
Atomization energy at 298.15 K (kcal/mol): -1726.3946031831
Atomization enthalpy at 298.15 K (kcal/mol): -1735.8775191911
Atomization free energy at 298.15 K (kcal/mol): -1600.5156702741