Molecule SMILES: OC1CC(O)(C#N)C1O
Rotational constants A, B, C (GHz): 2.05109, 1.56025, 1.413
Dipole moment mu (Debye): 3.7073
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1017.9776
Zero-point vibrational energy (Hartree): 0.122405
Internal energy at 0 K (Hartree): -475.009219
Internal energy at 298.15 K (Hartree): -475.000232
Enthalpy at 298.15 K (Hartree): -474.999287
Free energy at 298.15 K (Hartree): -475.042529
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1566.1683376501
Atomization energy at 298.15 K (kcal/mol): -1574.748895716
Atomization enthalpy at 298.15 K (kcal/mol): -1583.63818821
Atomization free energy at 298.15 K (kcal/mol): -1457.052052658