Molecule SMILES: CC(OCC#N)C1CO1
Rotational constants A, B, C (GHz): 4.41323, 0.81468, 0.74287
Dipole moment mu (Debye): 2.8628
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1495.022
Zero-point vibrational energy (Hartree): 0.145435
Internal energy at 0 K (Hartree): -439.056754
Internal energy at 298.15 K (Hartree): -439.047157
Enthalpy at 298.15 K (Hartree): -439.046213
Free energy at 298.15 K (Hartree): -439.093676
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -1732.3302108141
Atomization energy at 298.15 K (kcal/mol): -1742.3057213871
Atomization enthalpy at 298.15 K (kcal/mol): -1752.3816334
Atomization free energy at 298.15 K (kcal/mol): -1612.36555023