Molecule SMILES: N=C1NC=CCOC1=N
Rotational constants A, B, C (GHz): 2.52784, 1.76805, 1.14576
Dipole moment mu (Debye): 3.5358
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1039.9772
Zero-point vibrational energy (Hartree): 0.127062
Internal energy at 0 K (Hartree): -434.077709
Internal energy at 298.15 K (Hartree): -434.070007
Enthalpy at 298.15 K (Hartree): -434.069063
Free energy at 298.15 K (Hartree): -434.110418
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1584.947171984
Atomization energy at 298.15 K (kcal/mol): -1594.334079115
Atomization enthalpy at 298.15 K (kcal/mol): -1603.223999118
Atomization free energy at 298.15 K (kcal/mol): -1475.349587589