Molecule SMILES: C#CC(=O)c1ncon1
Rotational constants A, B, C (GHz): 3.78424, 1.26852, 0.95005
Dipole moment mu (Debye): 2.4338
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.096
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1105.113
Zero-point vibrational energy (Hartree): 0.065036
Internal energy at 0 K (Hartree): -451.507502
Internal energy at 298.15 K (Hartree): -451.500169
Enthalpy at 298.15 K (Hartree): -451.499225
Free energy at 298.15 K (Hartree): -451.540254
Heat capacity at 298.15 K (cal/mol K): 25.574
Atomization energy at 0 K (kcal/mol): -1240.093325944
Atomization energy at 298.15 K (kcal/mol): -1245.269020176
Atomization enthalpy at 298.15 K (kcal/mol): -1251.193960154
Atomization free energy at 298.15 K (kcal/mol): -1164.0022121131