Molecule SMILES: C#CCOC(=O)NC=O
Rotational constants A, B, C (GHz): 6.99999, 0.68546, 0.62674
Dipole moment mu (Debye): 4.605
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1651.7497
Zero-point vibrational energy (Hartree): 0.098236
Internal energy at 0 K (Hartree): -473.839197
Internal energy at 298.15 K (Hartree): -473.829859
Enthalpy at 298.15 K (Hartree): -473.828914
Free energy at 298.15 K (Hartree): -473.875113
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1459.820622366
Atomization energy at 298.15 K (kcal/mol): -1466.403819285
Atomization enthalpy at 298.15 K (kcal/mol): -1474.107119769
Atomization free energy at 298.15 K (kcal/mol): -1365.7105876