Molecule SMILES: CCCC(=O)OCC#N
Rotational constants A, B, C (GHz): 5.49408, 0.60343, 0.55108
Dipole moment mu (Debye): 3.1167
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1959.7422
Zero-point vibrational energy (Hartree): 0.145088
Internal energy at 0 K (Hartree): -439.135249
Internal energy at 298.15 K (Hartree): -439.124966
Enthalpy at 298.15 K (Hartree): -439.124022
Free energy at 298.15 K (Hartree): -439.173266
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -1781.5865297691
Atomization energy at 298.15 K (kcal/mol): -1791.131569168
Atomization enthalpy at 298.15 K (kcal/mol): -1801.2074811811
Atomization free energy at 298.15 K (kcal/mol): -1662.3089915401