Molecule SMILES: OCCC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.09801, 1.11817, 0.76169
Dipole moment mu (Debye): 3.6225
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1462.6509
Zero-point vibrational energy (Hartree): 0.158159
Internal energy at 0 K (Hartree): -419.174867
Internal energy at 298.15 K (Hartree): -419.165101
Enthalpy at 298.15 K (Hartree): -419.164157
Free energy at 298.15 K (Hartree): -419.210297
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -1794.176242836
Atomization energy at 298.15 K (kcal/mol): -1804.9342571321
Atomization enthalpy at 298.15 K (kcal/mol): -1815.60316515
Atomization free energy at 298.15 K (kcal/mol): -1666.5377746911