Molecule SMILES: CC(C)(CC#C)C(=O)N
Rotational constants A, B, C (GHz): 3.05576, 1.04947, 0.94578
Dipole moment mu (Debye): 3.4411
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1314.4322
Zero-point vibrational energy (Hartree): 0.167016
Internal energy at 0 K (Hartree): -403.159307
Internal energy at 298.15 K (Hartree): -403.148246
Enthalpy at 298.15 K (Hartree): -403.147302
Free energy at 298.15 K (Hartree): -403.195952
Heat capacity at 298.15 K (cal/mol K): 40.009
Atomization energy at 0 K (kcal/mol): -1933.0163741401
Atomization energy at 298.15 K (kcal/mol): -1943.8509445341
Atomization enthalpy at 298.15 K (kcal/mol): -1955.112848557
Atomization free energy at 298.15 K (kcal/mol): -1799.7629554631