Molecule SMILES: OCC(=O)N1CC2CC12
Rotational constants A, B, C (GHz): 4.16428, 1.01952, 0.88907
Dipole moment mu (Debye): 4.8807
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1305.304
Zero-point vibrational energy (Hartree): 0.147448
Internal energy at 0 K (Hartree): -439.068367
Internal energy at 298.15 K (Hartree): -439.059877
Enthalpy at 298.15 K (Hartree): -439.058933
Free energy at 298.15 K (Hartree): -439.102306
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1739.6174728311
Atomization energy at 298.15 K (kcal/mol): -1750.287635867
Atomization enthalpy at 298.15 K (kcal/mol): -1760.36354788
Atomization free energy at 298.15 K (kcal/mol): -1617.7809529