Molecule SMILES: N=C1OC2CC1OC2=N
Rotational constants A, B, C (GHz): 3.27222, 1.51458, 1.51365
Dipole moment mu (Debye): 2.5683
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 925.0103
Zero-point vibrational energy (Hartree): 0.115689
Internal energy at 0 K (Hartree): -453.965562
Internal energy at 298.15 K (Hartree): -453.959105
Enthalpy at 298.15 K (Hartree): -453.958161
Free energy at 298.15 K (Hartree): -453.996421
Heat capacity at 298.15 K (cal/mol K): 25.918
Atomization energy at 0 K (kcal/mol): -1526.844858656
Atomization energy at 298.15 K (kcal/mol): -1536.1244617481
Atomization enthalpy at 298.15 K (kcal/mol): -1544.421385746
Atomization free energy at 298.15 K (kcal/mol): -1422.823946744