Molecule SMILES: N#CCOC1=NCCC1
Rotational constants A, B, C (GHz): 6.13723, 0.76801, 0.69582
Dipole moment mu (Debye): 4.3328
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1561.4175
Zero-point vibrational energy (Hartree): 0.13704
Internal energy at 0 K (Hartree): -418.036347
Internal energy at 298.15 K (Hartree): -418.027835
Enthalpy at 298.15 K (Hartree): -418.026891
Free energy at 298.15 K (Hartree): -418.070751
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1707.59631607
Atomization energy at 298.15 K (kcal/mol): -1717.364121164
Atomization enthalpy at 298.15 K (kcal/mol): -1726.847037172
Atomization free energy at 298.15 K (kcal/mol): -1592.684985463