Molecule SMILES: CC(=N)OC1=NC=CO1
Rotational constants A, B, C (GHz): 4.84865, 1.04317, 1.00428
Dipole moment mu (Debye): 2.1736
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1209.0688
Zero-point vibrational energy (Hartree): 0.112593
Internal energy at 0 K (Hartree): -453.977903
Internal energy at 298.15 K (Hartree): -453.969838
Enthalpy at 298.15 K (Hartree): -453.968894
Free energy at 298.15 K (Hartree): -454.011681
Heat capacity at 298.15 K (cal/mol K): 28.647
Atomization energy at 0 K (kcal/mol): -1534.588947225
Atomization energy at 298.15 K (kcal/mol): -1542.859515845
Atomization enthalpy at 298.15 K (kcal/mol): -1551.156439843
Atomization free energy at 298.15 K (kcal/mol): -1432.399734084