Molecule SMILES: CC(C=O)N(C)CC#C
Rotational constants A, B, C (GHz): 3.75788, 0.8073, 0.76706
Dipole moment mu (Debye): 2.2389
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1533.9237
Zero-point vibrational energy (Hartree): 0.16652
Internal energy at 0 K (Hartree): -403.10245
Internal energy at 298.15 K (Hartree): -403.091763
Enthalpy at 298.15 K (Hartree): -403.090818
Free energy at 298.15 K (Hartree): -403.138515
Heat capacity at 298.15 K (cal/mol K): 38.013
Atomization energy at 0 K (kcal/mol): -1897.338094927
Atomization energy at 298.15 K (kcal/mol): -1908.407353687
Atomization enthalpy at 298.15 K (kcal/mol): -1919.668630201
Atomization free energy at 298.15 K (kcal/mol): -1763.72072103