Molecule SMILES: N=C1C=COC=CC1=N
Rotational constants A, B, C (GHz): 2.6819, 1.65782, 1.04953
Dipole moment mu (Debye): 4.2566
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1074.3028
Zero-point vibrational energy (Hartree): 0.115054
Internal energy at 0 K (Hartree): -416.80314
Internal energy at 298.15 K (Hartree): -416.795776
Enthalpy at 298.15 K (Hartree): -416.794832
Free energy at 298.15 K (Hartree): -416.835818
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1561.599444621
Atomization energy at 298.15 K (kcal/mol): -1570.310524559
Atomization enthalpy at 298.15 K (kcal/mol): -1578.607448557
Atomization free energy at 298.15 K (kcal/mol): -1458.975995252