Molecule SMILES: CC(C#CC=O)N(C)C
Rotational constants A, B, C (GHz): 3.23854, 0.72955, 0.66357
Dipole moment mu (Debye): 3.9434
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1747.8872
Zero-point vibrational energy (Hartree): 0.167275
Internal energy at 0 K (Hartree): -403.108642
Internal energy at 298.15 K (Hartree): -403.09766
Enthalpy at 298.15 K (Hartree): -403.096716
Free energy at 298.15 K (Hartree): -403.145862
Heat capacity at 298.15 K (cal/mol K): 37.74
Atomization energy at 0 K (kcal/mol): -1901.223630655
Atomization energy at 298.15 K (kcal/mol): -1912.1077742601
Atomization enthalpy at 298.15 K (kcal/mol): -1923.369678283
Atomization free energy at 298.15 K (kcal/mol): -1768.3310296531