Molecule SMILES: CC(C#N)C#CCO
Rotational constants A, B, C (GHz): 4.02424, 0.87571, 0.76015
Dipole moment mu (Debye): 2.6605
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1448.8099
Zero-point vibrational energy (Hartree): 0.11709
Internal energy at 0 K (Hartree): -362.638491
Internal energy at 298.15 K (Hartree): -362.629234
Enthalpy at 298.15 K (Hartree): -362.62829
Free energy at 298.15 K (Hartree): -362.674095
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1510.732937572
Atomization energy at 298.15 K (kcal/mol): -1518.256142973
Atomization enthalpy at 298.15 K (kcal/mol): -1526.55369448
Atomization free energy at 298.15 K (kcal/mol): -1412.695323975