Molecule SMILES: OC1CC2(O)C3NC2C13
Rotational constants A, B, C (GHz): 3.03826, 1.61534, 1.27826
Dipole moment mu (Debye): 1.8167
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 998.2722
Zero-point vibrational energy (Hartree): 0.1494
Internal energy at 0 K (Hartree): -439.022032
Internal energy at 298.15 K (Hartree): -439.014801
Enthalpy at 298.15 K (Hartree): -439.013857
Free energy at 298.15 K (Hartree): -439.053386
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1710.5418433161
Atomization energy at 298.15 K (kcal/mol): -1722.002040183
Atomization enthalpy at 298.15 K (kcal/mol): -1732.077952196
Atomization free energy at 298.15 K (kcal/mol): -1587.08321262