Molecule SMILES: O=C(OCC1CO1)C#N
Rotational constants A, B, C (GHz): 4.65892, 0.74854, 0.67096
Dipole moment mu (Debye): 4.9191
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2933
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1569.9798
Zero-point vibrational energy (Hartree): 0.099119
Internal energy at 0 K (Hartree): -473.82057
Internal energy at 298.15 K (Hartree): -473.811864
Enthalpy at 298.15 K (Hartree): -473.810919
Free energy at 298.15 K (Hartree): -473.855845
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1448.1320122231
Atomization energy at 298.15 K (kcal/mol): -1455.1117948301
Atomization enthalpy at 298.15 K (kcal/mol): -1462.815095314
Atomization free energy at 298.15 K (kcal/mol): -1353.619744188