Molecule SMILES: CN(C)CC(O)C#N
Rotational constants A, B, C (GHz): 4.17028, 1.06955, 1.02683
Dipole moment mu (Debye): 5.6293
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1206.349
Zero-point vibrational energy (Hartree): 0.152676
Internal energy at 0 K (Hartree): -381.112239
Internal energy at 298.15 K (Hartree): -381.103066
Enthalpy at 298.15 K (Hartree): -381.102122
Free energy at 298.15 K (Hartree): -381.146296
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1658.724660132
Atomization energy at 298.15 K (kcal/mol): -1668.9656070121
Atomization enthalpy at 298.15 K (kcal/mol): -1679.042146534
Atomization free energy at 298.15 K (kcal/mol): -1539.351740535