Molecule SMILES: C1OC11COC=NC1
Rotational constants A, B, C (GHz): 4.06138, 1.97057, 1.5723
Dipole moment mu (Debye): 2.9163
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 809.1867
Zero-point vibrational energy (Hartree): 0.120329
Internal energy at 0 K (Hartree): -399.783398
Internal energy at 298.15 K (Hartree): -399.77678
Enthalpy at 298.15 K (Hartree): -399.775836
Free energy at 298.15 K (Hartree): -399.814282
Heat capacity at 298.15 K (cal/mol K): 24.884
Atomization energy at 0 K (kcal/mol): -1464.987531472
Atomization energy at 298.15 K (kcal/mol): -1474.166105615
Atomization enthalpy at 298.15 K (kcal/mol): -1482.463657122
Atomization free energy at 298.15 K (kcal/mol): -1363.732051723