Molecule SMILES: OC1(CC#N)CCC1=O
Rotational constants A, B, C (GHz): 2.63815, 1.29512, 1.13534
Dipole moment mu (Debye): 4.9811
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1120.4811
Zero-point vibrational energy (Hartree): 0.12197
Internal energy at 0 K (Hartree): -437.902511
Internal energy at 298.15 K (Hartree): -437.893455
Enthalpy at 298.15 K (Hartree): -437.892511
Free energy at 298.15 K (Hartree): -437.936901
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1635.883960041
Atomization energy at 298.15 K (kcal/mol): -1644.421847495
Atomization enthalpy at 298.15 K (kcal/mol): -1653.311767498
Atomization free energy at 298.15 K (kcal/mol): -1527.701408441