Molecule SMILES: CN(C)C(=O)CCC#C
Rotational constants A, B, C (GHz): 3.99316, 0.74442, 0.63734
Dipole moment mu (Debye): 3.5064
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1742.0437
Zero-point vibrational energy (Hartree): 0.167864
Internal energy at 0 K (Hartree): -403.146732
Internal energy at 298.15 K (Hartree): -403.135769
Enthalpy at 298.15 K (Hartree): -403.134825
Free energy at 298.15 K (Hartree): -403.183961
Heat capacity at 298.15 K (cal/mol K): 37.843
Atomization energy at 0 K (kcal/mol): -1925.125448465
Atomization energy at 298.15 K (kcal/mol): -1936.021514741
Atomization enthalpy at 298.15 K (kcal/mol): -1947.283418764
Atomization free energy at 298.15 K (kcal/mol): -1792.238495044