Molecule SMILES: CCNC(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.46897, 1.00089, 0.88197
Dipole moment mu (Debye): 3.445
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1449.8597
Zero-point vibrational energy (Hartree): 0.180432
Internal energy at 0 K (Hartree): -420.409148
Internal energy at 298.15 K (Hartree): -420.398224
Enthalpy at 298.15 K (Hartree): -420.39728
Free energy at 298.15 K (Hartree): -420.445178
Heat capacity at 298.15 K (cal/mol K): 39.168
Atomization energy at 0 K (kcal/mol): -1940.8470589511
Atomization energy at 298.15 K (kcal/mol): -1952.6555233131
Atomization enthalpy at 298.15 K (kcal/mol): -1964.510423341
Atomization free energy at 298.15 K (kcal/mol): -1800.214134434