Molecule SMILES: CCCC#CC(=O)NC
Rotational constants A, B, C (GHz): 4.83401, 0.51913, 0.47431
Dipole moment mu (Debye): 4.1967
Isotropic polarizability alpha (Bohr^3): 89.59
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 2345.4163
Zero-point vibrational energy (Hartree): 0.168743
Internal energy at 0 K (Hartree): -403.161678
Internal energy at 298.15 K (Hartree): -403.150403
Enthalpy at 298.15 K (Hartree): -403.149459
Free energy at 298.15 K (Hartree): -403.201422
Heat capacity at 298.15 K (cal/mol K): 37.642
Atomization energy at 0 K (kcal/mol): -1934.5041979791
Atomization energy at 298.15 K (kcal/mol): -1945.2044814471
Atomization enthalpy at 298.15 K (kcal/mol): -1956.46638547
Atomization free energy at 298.15 K (kcal/mol): -1803.1954296931