Molecule SMILES: CNC(C=O)C#CCO
Rotational constants A, B, C (GHz): 3.16977, 0.69866, 0.61431
Dipole moment mu (Debye): 1.4055
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1819.99
Zero-point vibrational energy (Hartree): 0.14439
Internal energy at 0 K (Hartree): -439.035598
Internal energy at 298.15 K (Hartree): -439.024756
Enthalpy at 298.15 K (Hartree): -439.023812
Free energy at 298.15 K (Hartree): -439.073858
Heat capacity at 298.15 K (cal/mol K): 36.252
Atomization energy at 0 K (kcal/mol): -1719.05463041
Atomization energy at 298.15 K (kcal/mol): -1728.248892278
Atomization enthalpy at 298.15 K (kcal/mol): -1738.324804291
Atomization free energy at 298.15 K (kcal/mol): -1599.929576868