Molecule SMILES: CCN(CC)C(=O)C#C
Rotational constants A, B, C (GHz): 1.96587, 1.36734, 0.91293
Dipole moment mu (Debye): 3.6806
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1348.0159
Zero-point vibrational energy (Hartree): 0.168367
Internal energy at 0 K (Hartree): -403.145982
Internal energy at 298.15 K (Hartree): -403.135405
Enthalpy at 298.15 K (Hartree): -403.134461
Free energy at 298.15 K (Hartree): -403.182137
Heat capacity at 298.15 K (cal/mol K): 37.616
Atomization energy at 0 K (kcal/mol): -1924.654816715
Atomization energy at 298.15 K (kcal/mol): -1935.7931014651
Atomization enthalpy at 298.15 K (kcal/mol): -1947.055005488
Atomization free energy at 298.15 K (kcal/mol): -1791.093918628