Molecule SMILES: CCCOCC(=O)C#N
Rotational constants A, B, C (GHz): 6.02679, 0.56014, 0.51912
Dipole moment mu (Debye): 4.2339
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.0865
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 2064.6052
Zero-point vibrational energy (Hartree): 0.144068
Internal energy at 0 K (Hartree): -439.093434
Internal energy at 298.15 K (Hartree): -439.082991
Enthalpy at 298.15 K (Hartree): -439.082047
Free energy at 298.15 K (Hartree): -439.130575
Heat capacity at 298.15 K (cal/mol K): 34.795
Atomization energy at 0 K (kcal/mol): -1755.3472409341
Atomization energy at 298.15 K (kcal/mol): -1764.791878893
Atomization enthalpy at 298.15 K (kcal/mol): -1774.867790906
Atomization free energy at 298.15 K (kcal/mol): -1635.5200048211