Molecule SMILES: CC(C)(C)C#CC(=O)N
Rotational constants A, B, C (GHz): 3.23212, 0.72105, 0.67829
Dipole moment mu (Debye): 3.9805
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1758.4707
Zero-point vibrational energy (Hartree): 0.167489
Internal energy at 0 K (Hartree): -403.167501
Internal energy at 298.15 K (Hartree): -403.156137
Enthalpy at 298.15 K (Hartree): -403.155193
Free energy at 298.15 K (Hartree): -403.206599
Heat capacity at 298.15 K (cal/mol K): 39.769
Atomization energy at 0 K (kcal/mol): -1938.1581828861
Atomization energy at 298.15 K (kcal/mol): -1948.8026180531
Atomization enthalpy at 298.15 K (kcal/mol): -1960.064522076
Atomization free energy at 298.15 K (kcal/mol): -1806.4440437861