Molecule SMILES: CNC(=O)C#CCO
Rotational constants A, B, C (GHz): 7.0977, 0.75034, 0.68444
Dipole moment mu (Debye): 5.2146
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1588.2008
Zero-point vibrational energy (Hartree): 0.116586
Internal energy at 0 K (Hartree): -399.785589
Internal energy at 298.15 K (Hartree): -399.775824
Enthalpy at 298.15 K (Hartree): -399.77488
Free energy at 298.15 K (Hartree): -399.822216
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1466.362403691
Atomization energy at 298.15 K (kcal/mol): -1473.566207011
Atomization enthalpy at 298.15 K (kcal/mol): -1481.863758518
Atomization free energy at 298.15 K (kcal/mol): -1368.710708129