Molecule SMILES: CCC(O)C(C)C#N
Rotational constants A, B, C (GHz): 3.52556, 1.25088, 0.98048
Dipole moment mu (Debye): 4.9869
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1208.0952
Zero-point vibrational energy (Hartree): 0.163458
Internal energy at 0 K (Hartree): -365.084496
Internal energy at 298.15 K (Hartree): -365.074728
Enthalpy at 298.15 K (Hartree): -365.073784
Free energy at 298.15 K (Hartree): -365.119135
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1789.9198492891
Atomization energy at 298.15 K (kcal/mol): -1800.676608567
Atomization enthalpy at 298.15 K (kcal/mol): -1811.346144094
Atomization free energy at 298.15 K (kcal/mol): -1664.534765963