Molecule SMILES: CCC(NC(N)=O)C#C
Rotational constants A, B, C (GHz): 1.9957, 1.17518, 0.85365
Dipole moment mu (Debye): 3.3842
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1408.4146
Zero-point vibrational energy (Hartree): 0.157024
Internal energy at 0 K (Hartree): -419.217986
Internal energy at 298.15 K (Hartree): -419.207243
Enthalpy at 298.15 K (Hartree): -419.206299
Free energy at 298.15 K (Hartree): -419.254827
Heat capacity at 298.15 K (cal/mol K): 38.29
Atomization energy at 0 K (kcal/mol): -1821.233803407
Atomization energy at 298.15 K (kcal/mol): -1831.37874141
Atomization enthalpy at 298.15 K (kcal/mol): -1842.047649428
Atomization free energy at 298.15 K (kcal/mol): -1694.480750461