Molecule SMILES: CC(O)(CCO)C#N
Rotational constants A, B, C (GHz): 3.42237, 1.16268, 1.05955
Dipole moment mu (Debye): 4.1347
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1152.6735
Zero-point vibrational energy (Hartree): 0.139437
Internal energy at 0 K (Hartree): -401.004043
Internal energy at 298.15 K (Hartree): -400.994472
Enthalpy at 298.15 K (Hartree): -400.993528
Free energy at 298.15 K (Hartree): -401.038317
Heat capacity at 298.15 K (cal/mol K): 33.818
Atomization energy at 0 K (kcal/mol): -1603.1016348631
Atomization energy at 298.15 K (kcal/mol): -1612.204280417
Atomization enthalpy at 298.15 K (kcal/mol): -1621.687823934
Atomization free energy at 298.15 K (kcal/mol): -1490.602448852