Molecule SMILES: CNC1CC1(OC)C#N
Rotational constants A, B, C (GHz): 2.61512, 1.12281, 0.91381
Dipole moment mu (Debye): 4.2745
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1346.9712
Zero-point vibrational energy (Hartree): 0.157504
Internal energy at 0 K (Hartree): -419.176685
Internal energy at 298.15 K (Hartree): -419.166689
Enthalpy at 298.15 K (Hartree): -419.165744
Free energy at 298.15 K (Hartree): -419.21181
Heat capacity at 298.15 K (cal/mol K): 35.582
Atomization energy at 0 K (kcal/mol): -1795.3170541981
Atomization energy at 298.15 K (kcal/mol): -1805.9307414241
Atomization enthalpy at 298.15 K (kcal/mol): -1816.599021933
Atomization free energy at 298.15 K (kcal/mol): -1667.487195808