Molecule SMILES: CC(=O)C#CCN(C)C
Rotational constants A, B, C (GHz): 4.4479, 0.60658, 0.55162
Dipole moment mu (Debye): 3.5474
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 2036.7109
Zero-point vibrational energy (Hartree): 0.16708
Internal energy at 0 K (Hartree): -403.122501
Internal energy at 298.15 K (Hartree): -403.111485
Enthalpy at 298.15 K (Hartree): -403.110541
Free energy at 298.15 K (Hartree): -403.160439
Heat capacity at 298.15 K (cal/mol K): 37.65
Atomization energy at 0 K (kcal/mol): -1909.920277886
Atomization energy at 298.15 K (kcal/mol): -1920.7830861851
Atomization enthalpy at 298.15 K (kcal/mol): -1932.044990208
Atomization free energy at 298.15 K (kcal/mol): -1777.478228346