Molecule SMILES: OCC(=O)N1C2CCC12
Rotational constants A, B, C (GHz): 4.58037, 0.93994, 0.82614
Dipole moment mu (Debye): 4.349
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1383.9481
Zero-point vibrational energy (Hartree): 0.146952
Internal energy at 0 K (Hartree): -439.059246
Internal energy at 298.15 K (Hartree): -439.050663
Enthalpy at 298.15 K (Hartree): -439.049719
Free energy at 298.15 K (Hartree): -439.093248
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1733.893963242
Atomization energy at 298.15 K (kcal/mol): -1744.505767941
Atomization enthalpy at 298.15 K (kcal/mol): -1754.581679954
Atomization free energy at 298.15 K (kcal/mol): -1612.0969763781