Molecule SMILES: OC1C2CN2CCC1=O
Rotational constants A, B, C (GHz): 2.34672, 1.84032, 1.24269
Dipole moment mu (Debye): 2.0086
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1022.0159
Zero-point vibrational energy (Hartree): 0.148754
Internal energy at 0 K (Hartree): -439.076275
Internal energy at 298.15 K (Hartree): -439.068382
Enthalpy at 298.15 K (Hartree): -439.067438
Free energy at 298.15 K (Hartree): -439.109007
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1744.5798140031
Atomization energy at 298.15 K (kcal/mol): -1755.6245999121
Atomization enthalpy at 298.15 K (kcal/mol): -1765.700511925
Atomization free energy at 298.15 K (kcal/mol): -1621.9858907091