Molecule SMILES: COCCCC(O)C#N
Rotational constants A, B, C (GHz): 5.18007, 0.52478, 0.49096
Dipole moment mu (Debye): 3.4518
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 2180.9662
Zero-point vibrational energy (Hartree): 0.168463
Internal energy at 0 K (Hartree): -440.281769
Internal energy at 298.15 K (Hartree): -440.270927
Enthalpy at 298.15 K (Hartree): -440.269983
Free energy at 298.15 K (Hartree): -440.319069
Heat capacity at 298.15 K (cal/mol K): 36.948
Atomization energy at 0 K (kcal/mol): -1873.1865285351
Atomization energy at 298.15 K (kcal/mol): -1884.157895891
Atomization enthalpy at 298.15 K (kcal/mol): -1895.419799914
Atomization free energy at 298.15 K (kcal/mol): -1740.0881045811