Molecule SMILES: C(C#CCO)NC=O
Rotational constants A, B, C (GHz): 8.24069, 0.6369, 0.62771
Dipole moment mu (Debye): 3.672
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1713.6527
Zero-point vibrational energy (Hartree): 0.117109
Internal energy at 0 K (Hartree): -399.779718
Internal energy at 298.15 K (Hartree): -399.770335
Enthalpy at 298.15 K (Hartree): -399.769391
Free energy at 298.15 K (Hartree): -399.816323
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1462.6782983521
Atomization energy at 298.15 K (kcal/mol): -1470.1218101101
Atomization enthalpy at 298.15 K (kcal/mol): -1478.419361617
Atomization free energy at 298.15 K (kcal/mol): -1365.0127975921