Molecule SMILES: CC(=O)N(C)CCC#C
Rotational constants A, B, C (GHz): 3.50678, 0.82598, 0.7096
Dipole moment mu (Debye): 3.7106
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1611.0333
Zero-point vibrational energy (Hartree): 0.167948
Internal energy at 0 K (Hartree): -403.147336
Internal energy at 298.15 K (Hartree): -403.136498
Enthalpy at 298.15 K (Hartree): -403.135553
Free energy at 298.15 K (Hartree): -403.184234
Heat capacity at 298.15 K (cal/mol K): 37.843
Atomization energy at 0 K (kcal/mol): -1925.504463901
Atomization energy at 298.15 K (kcal/mol): -1936.4789688021
Atomization enthalpy at 298.15 K (kcal/mol): -1947.740245316
Atomization free energy at 298.15 K (kcal/mol): -1792.409805001