Molecule SMILES: CC1OC1C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.29703, 1.04773, 1.01981
Dipole moment mu (Debye): 4.3179
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1267.2288
Zero-point vibrational energy (Hartree): 0.146065
Internal energy at 0 K (Hartree): -439.059675
Internal energy at 298.15 K (Hartree): -439.0507
Enthalpy at 298.15 K (Hartree): -439.049756
Free energy at 298.15 K (Hartree): -439.094114
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1734.1631646031
Atomization energy at 298.15 K (kcal/mol): -1744.528985774
Atomization enthalpy at 298.15 K (kcal/mol): -1754.604897787
Atomization free energy at 298.15 K (kcal/mol): -1612.6403991721