Molecule SMILES: CC(C#N)C(=O)CCO
Rotational constants A, B, C (GHz): 2.56727, 0.93071, 0.71107
Dipole moment mu (Debye): 3.1373
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1554.7447
Zero-point vibrational energy (Hartree): 0.144465
Internal energy at 0 K (Hartree): -439.113569
Internal energy at 298.15 K (Hartree): -439.103044
Enthalpy at 298.15 K (Hartree): -439.1021
Free energy at 298.15 K (Hartree): -439.150769
Heat capacity at 298.15 K (cal/mol K): 35.814
Atomization energy at 0 K (kcal/mol): -1767.982134649
Atomization energy at 298.15 K (kcal/mol): -1777.3753168701
Atomization enthalpy at 298.15 K (kcal/mol): -1787.451228883
Atomization free energy at 298.15 K (kcal/mol): -1648.191921567