Molecule SMILES: CNC(=O)C(C)C#CC
Rotational constants A, B, C (GHz): 2.19818, 1.00716, 0.72297
Dipole moment mu (Debye): 3.8605
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1610.9243
Zero-point vibrational energy (Hartree): 0.168248
Internal energy at 0 K (Hartree): -403.167686
Internal energy at 298.15 K (Hartree): -403.156305
Enthalpy at 298.15 K (Hartree): -403.155361
Free energy at 298.15 K (Hartree): -403.206287
Heat capacity at 298.15 K (cal/mol K): 38.318
Atomization energy at 0 K (kcal/mol): -1938.274272051
Atomization energy at 298.15 K (kcal/mol): -1948.908039565
Atomization enthalpy at 298.15 K (kcal/mol): -1960.169943588
Atomization free energy at 298.15 K (kcal/mol): -1806.248260978