Molecule SMILES: COC(C)CC(N)C#N
Rotational constants A, B, C (GHz): 2.93794, 0.83525, 0.74713
Dipole moment mu (Debye): 5.8924
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1595.0274
Zero-point vibrational energy (Hartree): 0.180639
Internal energy at 0 K (Hartree): -420.406423
Internal energy at 298.15 K (Hartree): -420.395435
Enthalpy at 298.15 K (Hartree): -420.394491
Free energy at 298.15 K (Hartree): -420.443472
Heat capacity at 298.15 K (cal/mol K): 38.609
Atomization energy at 0 K (kcal/mol): -1939.1370969261
Atomization energy at 298.15 K (kcal/mol): -1950.9054007121
Atomization enthalpy at 298.15 K (kcal/mol): -1962.76030074
Atomization free energy at 298.15 K (kcal/mol): -1799.14360408