Molecule SMILES: CNC1(C#N)C(C)C1O
Rotational constants A, B, C (GHz): 2.0416, 1.39996, 1.14449
Dipole moment mu (Debye): 3.4294
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1190.4378
Zero-point vibrational energy (Hartree): 0.158188
Internal energy at 0 K (Hartree): -419.19513
Internal energy at 298.15 K (Hartree): -419.185197
Enthalpy at 298.15 K (Hartree): -419.184253
Free energy at 298.15 K (Hartree): -419.229805
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -1806.891457703
Atomization energy at 298.15 K (kcal/mol): -1817.5446779961
Atomization enthalpy at 298.15 K (kcal/mol): -1828.213586014
Atomization free energy at 298.15 K (kcal/mol): -1678.779220263