Molecule SMILES: CCNC(=O)C#CC
Rotational constants A, B, C (GHz): 5.29303, 0.84253, 0.77266
Dipole moment mu (Debye): 3.9165
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1517.2831
Zero-point vibrational energy (Hartree): 0.140048
Internal energy at 0 K (Hartree): -363.876066
Internal energy at 298.15 K (Hartree): -363.866071
Enthalpy at 298.15 K (Hartree): -363.865127
Free energy at 298.15 K (Hartree): -363.914395
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1659.470768333
Atomization energy at 298.15 K (kcal/mol): -1668.30797758
Atomization enthalpy at 298.15 K (kcal/mol): -1677.791521097
Atomization free energy at 298.15 K (kcal/mol): -1549.772154989