Molecule SMILES: COC1OCCC1C#N
Rotational constants A, B, C (GHz): 2.17395, 1.55036, 1.03097
Dipole moment mu (Debye): 3.8232
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1175.5777
Zero-point vibrational energy (Hartree): 0.148101
Internal energy at 0 K (Hartree): -439.101711
Internal energy at 298.15 K (Hartree): -439.092761
Enthalpy at 298.15 K (Hartree): -439.091817
Free energy at 298.15 K (Hartree): -439.136062
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1760.5411329271
Atomization energy at 298.15 K (kcal/mol): -1770.922641823
Atomization enthalpy at 298.15 K (kcal/mol): -1780.998553836
Atomization free energy at 298.15 K (kcal/mol): -1638.963146704