Molecule SMILES: OCCOC1CC1C#N
Rotational constants A, B, C (GHz): 2.19203, 1.47108, 1.09696
Dipole moment mu (Debye): 4.333
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1153.3227
Zero-point vibrational energy (Hartree): 0.146911
Internal energy at 0 K (Hartree): -439.067561
Internal energy at 298.15 K (Hartree): -439.05846
Enthalpy at 298.15 K (Hartree): -439.057516
Free energy at 298.15 K (Hartree): -439.101889
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1739.1117005771
Atomization energy at 298.15 K (kcal/mol): -1749.3984556141
Atomization enthalpy at 298.15 K (kcal/mol): -1759.474367627
Atomization free energy at 298.15 K (kcal/mol): -1617.5192816471