Molecule SMILES: OC(C#N)C1OCC1O
Rotational constants A, B, C (GHz): 3.1595, 1.17856, 1.03643
Dipole moment mu (Debye): 3.5044
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1153.8003
Zero-point vibrational energy (Hartree): 0.124126
Internal energy at 0 K (Hartree): -475.001527
Internal energy at 298.15 K (Hartree): -474.993096
Enthalpy at 298.15 K (Hartree): -474.992152
Free energy at 298.15 K (Hartree): -475.034994
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -1561.3415384221
Atomization energy at 298.15 K (kcal/mol): -1570.270991492
Atomization enthalpy at 298.15 K (kcal/mol): -1579.160911495
Atomization free energy at 298.15 K (kcal/mol): -1452.323772343