Molecule SMILES: NC(=O)C#CCOC=N
Rotational constants A, B, C (GHz): 3.7602, 0.65188, 0.56544
Dipole moment mu (Debye): 5.1212
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1846.1798
Zero-point vibrational energy (Hartree): 0.110555
Internal energy at 0 K (Hartree): -453.93182
Internal energy at 298.15 K (Hartree): -453.921725
Enthalpy at 298.15 K (Hartree): -453.920781
Free energy at 298.15 K (Hartree): -453.969839
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1505.6714499781
Atomization energy at 298.15 K (kcal/mol): -1512.668175328
Atomization enthalpy at 298.15 K (kcal/mol): -1520.965099326
Atomization free energy at 298.15 K (kcal/mol): -1406.143502506