Molecule SMILES: CCC1=NC=COC1=N
Rotational constants A, B, C (GHz): 2.72372, 1.49029, 0.97463
Dipole moment mu (Debye): 1.9668
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1185.3582
Zero-point vibrational energy (Hartree): 0.136498
Internal energy at 0 K (Hartree): -418.03853
Internal energy at 298.15 K (Hartree): -418.030316
Enthalpy at 298.15 K (Hartree): -418.029372
Free energy at 298.15 K (Hartree): -418.071798
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1708.966168217
Atomization energy at 298.15 K (kcal/mol): -1718.9209709931
Atomization enthalpy at 298.15 K (kcal/mol): -1728.403887001
Atomization free energy at 298.15 K (kcal/mol): -1593.341987386