Molecule SMILES: OCC1CCC(=O)CN1
Rotational constants A, B, C (GHz): 3.73014, 0.97687, 0.82044
Dipole moment mu (Debye): 1.2026
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1383.9248
Zero-point vibrational energy (Hartree): 0.172617
Internal energy at 0 K (Hartree): -440.303545
Internal energy at 298.15 K (Hartree): -440.294865
Enthalpy at 298.15 K (Hartree): -440.293921
Free energy at 298.15 K (Hartree): -440.337181
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -1886.8511645191
Atomization energy at 298.15 K (kcal/mol): -1899.1792063331
Atomization enthalpy at 298.15 K (kcal/mol): -1910.441110356
Atomization free energy at 298.15 K (kcal/mol): -1751.4535475891