Molecule SMILES: CC#CCN(C)C(=O)N
Rotational constants A, B, C (GHz): 3.44413, 0.75827, 0.69057
Dipole moment mu (Debye): 3.6568
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1692.5604
Zero-point vibrational energy (Hartree): 0.157497
Internal energy at 0 K (Hartree): -419.218501
Internal energy at 298.15 K (Hartree): -419.207538
Enthalpy at 298.15 K (Hartree): -419.206593
Free energy at 298.15 K (Hartree): -419.256682
Heat capacity at 298.15 K (cal/mol K): 37.327
Atomization energy at 0 K (kcal/mol): -1821.5569705421
Atomization energy at 298.15 K (kcal/mol): -1831.5638565651
Atomization enthalpy at 298.15 K (kcal/mol): -1842.232137074
Atomization free energy at 298.15 K (kcal/mol): -1695.6447796561