Molecule SMILES: OC1CCC1(O)C1CN1
Rotational constants A, B, C (GHz): 2.8443, 1.28876, 1.10426
Dipole moment mu (Debye): 3.4192
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1175.9023
Zero-point vibrational energy (Hartree): 0.170744
Internal energy at 0 K (Hartree): -440.241433
Internal energy at 298.15 K (Hartree): -440.232383
Enthalpy at 298.15 K (Hartree): -440.231439
Free energy at 298.15 K (Hartree): -440.275262
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1847.875325511
Atomization energy at 298.15 K (kcal/mol): -1859.971188995
Atomization enthalpy at 298.15 K (kcal/mol): -1871.233093018
Atomization free energy at 298.15 K (kcal/mol): -1712.5988178181