Molecule SMILES: CN(C)C1CC1(O)C#N
Rotational constants A, B, C (GHz): 3.08576, 1.04876, 0.99024
Dipole moment mu (Debye): 5.7111
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1290.8183
Zero-point vibrational energy (Hartree): 0.157417
Internal energy at 0 K (Hartree): -419.185425
Internal energy at 298.15 K (Hartree): -419.175817
Enthalpy at 298.15 K (Hartree): -419.174873
Free energy at 298.15 K (Hartree): -419.219694
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -1800.801482858
Atomization energy at 298.15 K (kcal/mol): -1811.6586435761
Atomization enthalpy at 298.15 K (kcal/mol): -1822.327551594
Atomization free energy at 298.15 K (kcal/mol): -1672.434476764