Molecule SMILES: OC1CC2N3CC2(O)C13
Rotational constants A, B, C (GHz): 2.67707, 1.78162, 1.45782
Dipole moment mu (Debye): 2.9339
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 950.0071
Zero-point vibrational energy (Hartree): 0.149179
Internal energy at 0 K (Hartree): -439.022543
Internal energy at 298.15 K (Hartree): -439.015184
Enthalpy at 298.15 K (Hartree): -439.01424
Free energy at 298.15 K (Hartree): -439.053994
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1710.862500415
Atomization energy at 298.15 K (kcal/mol): -1722.24237613
Atomization enthalpy at 298.15 K (kcal/mol): -1732.318288143
Atomization free energy at 298.15 K (kcal/mol): -1587.464738092