Molecule SMILES: CC12NC1CC(O)C2O
Rotational constants A, B, C (GHz): 2.30572, 1.78128, 1.3055
Dipole moment mu (Debye): 3.3533
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1045.7053
Zero-point vibrational energy (Hartree): 0.172544
Internal energy at 0 K (Hartree): -440.280785
Internal energy at 298.15 K (Hartree): -440.272578
Enthalpy at 298.15 K (Hartree): -440.271634
Free energy at 298.15 K (Hartree): -440.312897
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -1872.569059679
Atomization energy at 298.15 K (kcal/mol): -1885.1939132501
Atomization enthalpy at 298.15 K (kcal/mol): -1896.455817273
Atomization free energy at 298.15 K (kcal/mol): -1736.2151190331