Molecule SMILES: CC(C#C)N(C)CC=O
Rotational constants A, B, C (GHz): 3.38798, 0.81191, 0.75476
Dipole moment mu (Debye): 2.6297
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1553.2045
Zero-point vibrational energy (Hartree): 0.166339
Internal energy at 0 K (Hartree): -403.101507
Internal energy at 298.15 K (Hartree): -403.090786
Enthalpy at 298.15 K (Hartree): -403.089842
Free energy at 298.15 K (Hartree): -403.137686
Heat capacity at 298.15 K (cal/mol K): 38.128
Atomization energy at 0 K (kcal/mol): -1896.7463539401
Atomization energy at 298.15 K (kcal/mol): -1907.794277394
Atomization enthalpy at 298.15 K (kcal/mol): -1919.056181417
Atomization free energy at 298.15 K (kcal/mol): -1763.200516069