Molecule SMILES: OC(C#N)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.45975, 1.28283, 0.98537
Dipole moment mu (Debye): 4.4018
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1185.241
Zero-point vibrational energy (Hartree): 0.122199
Internal energy at 0 K (Hartree): -474.990005
Internal energy at 298.15 K (Hartree): -474.980582
Enthalpy at 298.15 K (Hartree): -474.979638
Free energy at 298.15 K (Hartree): -475.024753
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -1554.111379724
Atomization energy at 298.15 K (kcal/mol): -1562.418343866
Atomization enthalpy at 298.15 K (kcal/mol): -1571.308263869
Atomization free energy at 298.15 K (kcal/mol): -1445.897452674