Molecule SMILES: OC1CC(O)C1(O)C#N
Rotational constants A, B, C (GHz): 1.91729, 1.66538, 1.18368
Dipole moment mu (Debye): 5.7104
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1079.134
Zero-point vibrational energy (Hartree): 0.122689
Internal energy at 0 K (Hartree): -475.012534
Internal energy at 298.15 K (Hartree): -475.003581
Enthalpy at 298.15 K (Hartree): -475.002637
Free energy at 298.15 K (Hartree): -475.046105
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1568.2485299851
Atomization energy at 298.15 K (kcal/mol): -1576.850423357
Atomization enthalpy at 298.15 K (kcal/mol): -1585.7403433601
Atomization free energy at 298.15 K (kcal/mol): -1459.2960248421