Molecule SMILES: N=C1OC2CC2OC1=N
Rotational constants A, B, C (GHz): 2.97425, 1.72661, 1.16233
Dipole moment mu (Debye): 2.4463
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1003.0089
Zero-point vibrational energy (Hartree): 0.113473
Internal energy at 0 K (Hartree): -453.924149
Internal energy at 298.15 K (Hartree): -453.916855
Enthalpy at 298.15 K (Hartree): -453.91591
Free energy at 298.15 K (Hartree): -453.957323
Heat capacity at 298.15 K (cal/mol K): 27.716
Atomization energy at 0 K (kcal/mol): -1500.857828439
Atomization energy at 298.15 K (kcal/mol): -1509.612206498
Atomization enthalpy at 298.15 K (kcal/mol): -1517.908502987
Atomization free energy at 298.15 K (kcal/mol): -1398.289599862