Molecule SMILES: NC1=COC(=N)C=C1O
Rotational constants A, B, C (GHz): 3.19685, 1.38968, 0.96975
Dipole moment mu (Debye): 3.9435
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 1136.2274
Zero-point vibrational energy (Hartree): 0.113737
Internal energy at 0 K (Hartree): -453.972706
Internal energy at 298.15 K (Hartree): -453.964753
Enthalpy at 298.15 K (Hartree): -453.963809
Free energy at 298.15 K (Hartree): -454.004918
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1531.327782952
Atomization energy at 298.15 K (kcal/mol): -1539.66863258
Atomization enthalpy at 298.15 K (kcal/mol): -1547.965556578
Atomization free energy at 298.15 K (kcal/mol): -1428.155890717