Molecule SMILES: OC1C2CN3CC2(O)C13
Rotational constants A, B, C (GHz): 2.77682, 1.77209, 1.40737
Dipole moment mu (Debye): 2.0032
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 954.1456
Zero-point vibrational energy (Hartree): 0.149359
Internal energy at 0 K (Hartree): -439.016153
Internal energy at 298.15 K (Hartree): -439.008951
Enthalpy at 298.15 K (Hartree): -439.008006
Free energy at 298.15 K (Hartree): -439.047233
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1706.852717905
Atomization energy at 298.15 K (kcal/mol): -1718.331112533
Atomization enthalpy at 298.15 K (kcal/mol): -1728.406397037
Atomization free energy at 298.15 K (kcal/mol): -1583.2221497431