Molecule SMILES: CNC1(CC1OC)C#N
Rotational constants A, B, C (GHz): 2.12678, 1.25786, 1.03524
Dipole moment mu (Debye): 4.0414
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1271.4698
Zero-point vibrational energy (Hartree): 0.157766
Internal energy at 0 K (Hartree): -419.178669
Internal energy at 298.15 K (Hartree): -419.168774
Enthalpy at 298.15 K (Hartree): -419.16783
Free energy at 298.15 K (Hartree): -419.213554
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1796.5620320541
Atomization energy at 298.15 K (kcal/mol): -1807.239097689
Atomization enthalpy at 298.15 K (kcal/mol): -1817.908005707
Atomization free energy at 298.15 K (kcal/mol): -1668.581571504