Molecule SMILES: CC(CCO)C#N
Rotational constants A, B, C (GHz): 5.2837, 1.29556, 1.09216
Dipole moment mu (Debye): 5.0868
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1038.6339
Zero-point vibrational energy (Hartree): 0.13567
Internal energy at 0 K (Hartree): -325.790444
Internal energy at 298.15 K (Hartree): -325.781991
Enthalpy at 298.15 K (Hartree): -325.781047
Free energy at 298.15 K (Hartree): -325.823588
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1509.590243683
Atomization energy at 298.15 K (kcal/mol): -1518.5058915551
Atomization enthalpy at 298.15 K (kcal/mol): -1527.397066576
Atomization free energy at 298.15 K (kcal/mol): -1405.765114579