Molecule SMILES: CNC1COC1(C)C#N
Rotational constants A, B, C (GHz): 2.45511, 1.14082, 1.05865
Dipole moment mu (Debye): 5.0884
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1270.0868
Zero-point vibrational energy (Hartree): 0.157909
Internal energy at 0 K (Hartree): -419.188626
Internal energy at 298.15 K (Hartree): -419.178793
Enthalpy at 298.15 K (Hartree): -419.177849
Free energy at 298.15 K (Hartree): -419.22404
Heat capacity at 298.15 K (cal/mol K): 34.874
Atomization energy at 0 K (kcal/mol): -1802.810139167
Atomization energy at 298.15 K (kcal/mol): -1813.52611036
Atomization enthalpy at 298.15 K (kcal/mol): -1824.195018378
Atomization free energy at 298.15 K (kcal/mol): -1675.161630878