Molecule SMILES: CNC(=O)N(C)CC#C
Rotational constants A, B, C (GHz): 3.75765, 0.88172, 0.77585
Dipole moment mu (Debye): 3.6791
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1503.3802
Zero-point vibrational energy (Hartree): 0.15681
Internal energy at 0 K (Hartree): -419.20095
Internal energy at 298.15 K (Hartree): -419.190048
Enthalpy at 298.15 K (Hartree): -419.189104
Free energy at 298.15 K (Hartree): -419.237939
Heat capacity at 298.15 K (cal/mol K): 37.417
Atomization energy at 0 K (kcal/mol): -1810.543560083
Atomization energy at 298.15 K (kcal/mol): -1820.588724155
Atomization enthalpy at 298.15 K (kcal/mol): -1831.257632173
Atomization free energy at 298.15 K (kcal/mol): -1683.883378469