Molecule SMILES: NC(=O)CCC1CCO1
Rotational constants A, B, C (GHz): 4.6309, 0.69028, 0.62892
Dipole moment mu (Debye): 2.0107
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1762.4288
Zero-point vibrational energy (Hartree): 0.17001
Internal energy at 0 K (Hartree): -440.305445
Internal energy at 298.15 K (Hartree): -440.295318
Enthalpy at 298.15 K (Hartree): -440.294374
Free energy at 298.15 K (Hartree): -440.342987
Heat capacity at 298.15 K (cal/mol K): 34.849
Atomization energy at 0 K (kcal/mol): -1888.0434316191
Atomization energy at 298.15 K (kcal/mol): -1899.46346791
Atomization enthalpy at 298.15 K (kcal/mol): -1910.725371933
Atomization free energy at 298.15 K (kcal/mol): -1755.096864843