Molecule SMILES: COC(=O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.09507, 1.06754, 0.91325
Dipole moment mu (Debye): 2.6149
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1319.8186
Zero-point vibrational energy (Hartree): 0.146798
Internal energy at 0 K (Hartree): -476.220681
Internal energy at 298.15 K (Hartree): -476.211216
Enthalpy at 298.15 K (Hartree): -476.210272
Free energy at 298.15 K (Hartree): -476.255814
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -1698.5200258941
Atomization energy at 298.15 K (kcal/mol): -1708.577740146
Atomization enthalpy at 298.15 K (kcal/mol): -1718.653652159
Atomization free energy at 298.15 K (kcal/mol): -1577.176728037