Molecule SMILES: N#CCOC1CN=CO1
Rotational constants A, B, C (GHz): 5.0889, 0.8287, 0.7888
Dipole moment mu (Debye): 3.9131
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1398.4262
Zero-point vibrational energy (Hartree): 0.113065
Internal energy at 0 K (Hartree): -453.957142
Internal energy at 298.15 K (Hartree): -453.949062
Enthalpy at 298.15 K (Hartree): -453.948118
Free energy at 298.15 K (Hartree): -453.991265
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1521.561232876
Atomization energy at 298.15 K (kcal/mol): -1529.822388861
Atomization enthalpy at 298.15 K (kcal/mol): -1538.119312859
Atomization free energy at 298.15 K (kcal/mol): -1419.58851034