Molecule SMILES: CCCOCC(O)C#N
Rotational constants A, B, C (GHz): 3.46228, 0.6482, 0.56863
Dipole moment mu (Debye): 3.8657
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1957.7943
Zero-point vibrational energy (Hartree): 0.168189
Internal energy at 0 K (Hartree): -440.284735
Internal energy at 298.15 K (Hartree): -440.273829
Enthalpy at 298.15 K (Hartree): -440.272885
Free energy at 298.15 K (Hartree): -440.322329
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -1875.0477202291
Atomization energy at 298.15 K (kcal/mol): -1885.978927009
Atomization enthalpy at 298.15 K (kcal/mol): -1897.240831032
Atomization free energy at 298.15 K (kcal/mol): -1742.1337839211