Molecule SMILES: CC1COC(CO1)C#N
Rotational constants A, B, C (GHz): 4.58089, 0.99375, 0.85776
Dipole moment mu (Debye): 4.2372
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1324.6146
Zero-point vibrational energy (Hartree): 0.147974
Internal energy at 0 K (Hartree): -439.095177
Internal energy at 298.15 K (Hartree): -439.086716
Enthalpy at 298.15 K (Hartree): -439.085772
Free energy at 298.15 K (Hartree): -439.128241
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1756.4409891211
Atomization energy at 298.15 K (kcal/mol): -1767.1293499181
Atomization enthalpy at 298.15 K (kcal/mol): -1777.205261931
Atomization free energy at 298.15 K (kcal/mol): -1634.055398815