Molecule SMILES: CC(C)(CC(=O)N)C#C
Rotational constants A, B, C (GHz): 2.87978, 1.01445, 0.90101
Dipole moment mu (Debye): 3.2742
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1369.849
Zero-point vibrational energy (Hartree): 0.167034
Internal energy at 0 K (Hartree): -403.159051
Internal energy at 298.15 K (Hartree): -403.147952
Enthalpy at 298.15 K (Hartree): -403.147008
Free energy at 298.15 K (Hartree): -403.196964
Heat capacity at 298.15 K (cal/mol K): 40.008
Atomization energy at 0 K (kcal/mol): -1932.855731836
Atomization energy at 298.15 K (kcal/mol): -1943.666456888
Atomization enthalpy at 298.15 K (kcal/mol): -1954.9283609111
Atomization free energy at 298.15 K (kcal/mol): -1800.397994571