Molecule SMILES: CCOC1COC1C#N
Rotational constants A, B, C (GHz): 2.39111, 1.23963, 0.90607
Dipole moment mu (Debye): 4.3799
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1309.0769
Zero-point vibrational energy (Hartree): 0.146151
Internal energy at 0 K (Hartree): -439.064588
Internal energy at 298.15 K (Hartree): -439.055215
Enthalpy at 298.15 K (Hartree): -439.054271
Free energy at 298.15 K (Hartree): -439.100062
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1737.2461163201
Atomization energy at 298.15 K (kcal/mol): -1747.362188909
Atomization enthalpy at 298.15 K (kcal/mol): -1757.4381009221
Atomization free energy at 298.15 K (kcal/mol): -1616.3728227041