Molecule SMILES: C#CC(=NO)CO
Rotational constants A, B, C (GHz): 3.61016, 2.25874, 1.4015
Dipole moment mu (Debye): 1.7906
Isotropic polarizability alpha (Bohr^3): 57.99
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 796.2944
Zero-point vibrational energy (Hartree): 0.086869
Internal energy at 0 K (Hartree): -360.421732
Internal energy at 298.15 K (Hartree): -360.413882
Enthalpy at 298.15 K (Hartree): -360.412938
Free energy at 298.15 K (Hartree): -360.453809
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1142.22953234
Atomization energy at 298.15 K (kcal/mol): -1147.968729654
Atomization enthalpy at 298.15 K (kcal/mol): -1154.487920655
Atomization free energy at 298.15 K (kcal/mol): -1064.220751005