Molecule SMILES: C(C#CC(=O)C#N)O
Rotational constants A, B, C (GHz): 4.20527, 0.93953, 0.77165
Dipole moment mu (Debye): 6.035
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2975
LUMO energy (Hartree): -0.109
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1339.4654
Zero-point vibrational energy (Hartree): 0.069597
Internal energy at 0 K (Hartree): -397.367508
Internal energy at 298.15 K (Hartree): -397.359016
Enthalpy at 298.15 K (Hartree): -397.358072
Free energy at 298.15 K (Hartree): -397.402072
Heat capacity at 298.15 K (cal/mol K): 27.312
Atomization energy at 0 K (kcal/mol): -1204.69805329
Atomization energy at 298.15 K (kcal/mol): -1209.146464591
Atomization enthalpy at 298.15 K (kcal/mol): -1215.072032078
Atomization free energy at 298.15 K (kcal/mol): -1132.493730205