Molecule SMILES: C(CC(=O)CCO)C#N
Rotational constants A, B, C (GHz): 6.34716, 0.5391, 0.50301
Dipole moment mu (Debye): 4.0858
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 2064.918
Zero-point vibrational energy (Hartree): 0.14484
Internal energy at 0 K (Hartree): -439.117015
Internal energy at 298.15 K (Hartree): -439.106537
Enthalpy at 298.15 K (Hartree): -439.105592
Free energy at 298.15 K (Hartree): -439.154634
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -1770.1445306631
Atomization energy at 298.15 K (kcal/mol): -1779.567205807
Atomization enthalpy at 298.15 K (kcal/mol): -1789.642490311
Atomization free energy at 298.15 K (kcal/mol): -1650.617243852