Molecule SMILES: C1NC1C1=NCCO1
Rotational constants A, B, C (GHz): 5.57034, 1.40071, 1.22805
Dipole moment mu (Debye): 1.828
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 993.5492
Zero-point vibrational energy (Hartree): 0.132696
Internal energy at 0 K (Hartree): -379.905593
Internal energy at 298.15 K (Hartree): -379.898331
Enthalpy at 298.15 K (Hartree): -379.897387
Free energy at 298.15 K (Hartree): -379.938333
Heat capacity at 298.15 K (cal/mol K): 25.73
Atomization energy at 0 K (kcal/mol): -1529.395055232
Atomization energy at 298.15 K (kcal/mol): -1539.058066323
Atomization enthalpy at 298.15 K (kcal/mol): -1547.948613835
Atomization free energy at 298.15 K (kcal/mol): -1422.566668054