Molecule SMILES: CC(CC#C)NC(C)=O
Rotational constants A, B, C (GHz): 2.18409, 1.09815, 0.79573
Dipole moment mu (Debye): 3.0845
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1474.5202
Zero-point vibrational energy (Hartree): 0.167524
Internal energy at 0 K (Hartree): -403.159159
Internal energy at 298.15 K (Hartree): -403.148238
Enthalpy at 298.15 K (Hartree): -403.147294
Free energy at 298.15 K (Hartree): -403.196283
Heat capacity at 298.15 K (cal/mol K): 38.542
Atomization energy at 0 K (kcal/mol): -1932.923502808
Atomization energy at 298.15 K (kcal/mol): -1943.8459244621
Atomization enthalpy at 298.15 K (kcal/mol): -1955.107828485
Atomization free energy at 298.15 K (kcal/mol): -1799.9706609421