Molecule SMILES: OCC(CCC=O)C#N
Rotational constants A, B, C (GHz): 3.30067, 0.69714, 0.60033
Dipole moment mu (Debye): 2.1833
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1769.0484
Zero-point vibrational energy (Hartree): 0.145198
Internal energy at 0 K (Hartree): -439.104117
Internal energy at 298.15 K (Hartree): -439.093852
Enthalpy at 298.15 K (Hartree): -439.092908
Free energy at 298.15 K (Hartree): -439.140979
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1762.050919581
Atomization energy at 298.15 K (kcal/mol): -1771.6072541421
Atomization enthalpy at 298.15 K (kcal/mol): -1781.683166155
Atomization free energy at 298.15 K (kcal/mol): -1642.0486084571