Molecule SMILES: N#CCOC1=NCCN1
Rotational constants A, B, C (GHz): 6.44487, 0.78364, 0.7105
Dipole moment mu (Debye): 4.3259
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1514.5473
Zero-point vibrational energy (Hartree): 0.126032
Internal energy at 0 K (Hartree): -434.086107
Internal energy at 298.15 K (Hartree): -434.077746
Enthalpy at 298.15 K (Hartree): -434.076802
Free energy at 298.15 K (Hartree): -434.120406
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1590.216992566
Atomization energy at 298.15 K (kcal/mol): -1599.190371266
Atomization enthalpy at 298.15 K (kcal/mol): -1608.080291269
Atomization free energy at 298.15 K (kcal/mol): -1481.617147481