Molecule SMILES: CNC(=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.81385, 1.62001, 1.09467
Dipole moment mu (Debye): 3.0037
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1091.2571
Zero-point vibrational energy (Hartree): 0.139895
Internal energy at 0 K (Hartree): -363.867661
Internal energy at 298.15 K (Hartree): -363.858131
Enthalpy at 298.15 K (Hartree): -363.857187
Free energy at 298.15 K (Hartree): -363.902623
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1654.196555188
Atomization energy at 298.15 K (kcal/mol): -1663.32555612
Atomization enthalpy at 298.15 K (kcal/mol): -1672.809099637
Atomization free energy at 298.15 K (kcal/mol): -1542.385119041