Molecule SMILES: O=CC(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.19559, 1.42487, 1.02612
Dipole moment mu (Debye): 3.0047
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1167.607
Zero-point vibrational energy (Hartree): 0.122704
Internal energy at 0 K (Hartree): -437.879973
Internal energy at 298.15 K (Hartree): -437.870977
Enthalpy at 298.15 K (Hartree): -437.870032
Free energy at 298.15 K (Hartree): -437.915541
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1621.7411621991
Atomization energy at 298.15 K (kcal/mol): -1630.3167001931
Atomization enthalpy at 298.15 K (kcal/mol): -1639.205992687
Atomization free energy at 298.15 K (kcal/mol): -1514.297816201