Molecule SMILES: NC(C#N)C1CCOC1
Rotational constants A, B, C (GHz): 2.5113, 1.26131, 1.06677
Dipole moment mu (Debye): 3.9587
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1196.8105
Zero-point vibrational energy (Hartree): 0.161167
Internal energy at 0 K (Hartree): -419.211627
Internal energy at 298.15 K (Hartree): -419.202633
Enthalpy at 298.15 K (Hartree): -419.201689
Free energy at 298.15 K (Hartree): -419.246462
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1817.243473676
Atomization energy at 298.15 K (kcal/mol): -1828.48592492
Atomization enthalpy at 298.15 K (kcal/mol): -1839.154832938
Atomization free energy at 298.15 K (kcal/mol): -1689.231637676