Molecule SMILES: CC1COC(OC1)C#N
Rotational constants A, B, C (GHz): 4.62865, 0.99769, 0.86054
Dipole moment mu (Debye): 5.755
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1325.5581
Zero-point vibrational energy (Hartree): 0.14809
Internal energy at 0 K (Hartree): -439.095142
Internal energy at 298.15 K (Hartree): -439.086725
Enthalpy at 298.15 K (Hartree): -439.085781
Free energy at 298.15 K (Hartree): -439.12815
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1756.4190263061
Atomization energy at 298.15 K (kcal/mol): -1767.134997499
Atomization enthalpy at 298.15 K (kcal/mol): -1777.210909512
Atomization free energy at 298.15 K (kcal/mol): -1633.998295496