Molecule SMILES: OCC(O)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.37117, 1.3386, 1.15399
Dipole moment mu (Debye): 2.2801
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1118.3368
Zero-point vibrational energy (Hartree): 0.122224
Internal energy at 0 K (Hartree): -474.994453
Internal energy at 298.15 K (Hartree): -474.985284
Enthalpy at 298.15 K (Hartree): -474.984339
Free energy at 298.15 K (Hartree): -475.028696
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1556.9025397561
Atomization energy at 298.15 K (kcal/mol): -1565.368891184
Atomization enthalpy at 298.15 K (kcal/mol): -1574.258183678
Atomization free energy at 298.15 K (kcal/mol): -1448.371720661