Molecule SMILES: CC1OCC(CO1)C#N
Rotational constants A, B, C (GHz): 4.56991, 0.99374, 0.85815
Dipole moment mu (Debye): 2.9024
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1319.6181
Zero-point vibrational energy (Hartree): 0.148486
Internal energy at 0 K (Hartree): -439.109839
Internal energy at 298.15 K (Hartree): -439.101455
Enthalpy at 298.15 K (Hartree): -439.100511
Free energy at 298.15 K (Hartree): -439.142837
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1765.6415260791
Atomization energy at 298.15 K (kcal/mol): -1776.378205069
Atomization enthalpy at 298.15 K (kcal/mol): -1786.454117082
Atomization free energy at 298.15 K (kcal/mol): -1643.2145201791