Molecule SMILES: CC#CCC(C)C(N)=O
Rotational constants A, B, C (GHz): 4.17111, 0.65244, 0.6352
Dipole moment mu (Debye): 3.5269
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1837.5319
Zero-point vibrational energy (Hartree): 0.167869
Internal energy at 0 K (Hartree): -403.170808
Internal energy at 298.15 K (Hartree): -403.15921
Enthalpy at 298.15 K (Hartree): -403.158266
Free energy at 298.15 K (Hartree): -403.21058
Heat capacity at 298.15 K (cal/mol K): 38.952
Atomization energy at 0 K (kcal/mol): -1940.2333551491
Atomization energy at 298.15 K (kcal/mol): -1950.7309532101
Atomization enthalpy at 298.15 K (kcal/mol): -1961.992857233
Atomization free energy at 298.15 K (kcal/mol): -1808.9421571151