Molecule SMILES: CN(C)C(CCO)C#N
Rotational constants A, B, C (GHz): 2.18973, 1.00381, 0.81201
Dipole moment mu (Debye): 4.4434
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1495.6667
Zero-point vibrational energy (Hartree): 0.180524
Internal energy at 0 K (Hartree): -420.397905
Internal energy at 298.15 K (Hartree): -420.386909
Enthalpy at 298.15 K (Hartree): -420.385965
Free energy at 298.15 K (Hartree): -420.434536
Heat capacity at 298.15 K (cal/mol K): 38.389
Atomization energy at 0 K (kcal/mol): -1933.791975264
Atomization energy at 298.15 K (kcal/mol): -1945.5552589781
Atomization enthalpy at 298.15 K (kcal/mol): -1957.410159006
Atomization free energy at 298.15 K (kcal/mol): -1793.536183656