Molecule SMILES: CN1C2C(=O)C(O)C12C
Rotational constants A, B, C (GHz): 2.08272, 1.54491, 1.44985
Dipole moment mu (Debye): 1.6757
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1055.6863
Zero-point vibrational energy (Hartree): 0.1448
Internal energy at 0 K (Hartree): -439.049458
Internal energy at 298.15 K (Hartree): -439.040081
Enthalpy at 298.15 K (Hartree): -439.039136
Free energy at 298.15 K (Hartree): -439.083274
Heat capacity at 298.15 K (cal/mol K): 34.273
Atomization energy at 0 K (kcal/mol): -1727.7519051501
Atomization energy at 298.15 K (kcal/mol): -1737.865467703
Atomization enthalpy at 298.15 K (kcal/mol): -1747.940752207
Atomization free energy at 298.15 K (kcal/mol): -1605.838201612