Molecule SMILES: CC1C(O)C(CO)N1C
Rotational constants A, B, C (GHz): 2.12864, 1.39596, 0.98633
Dipole moment mu (Debye): 1.93
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1285.078
Zero-point vibrational energy (Hartree): 0.192751
Internal energy at 0 K (Hartree): -441.454569
Internal energy at 298.15 K (Hartree): -441.444205
Enthalpy at 298.15 K (Hartree): -441.443261
Free energy at 298.15 K (Hartree): -441.490681
Heat capacity at 298.15 K (cal/mol K): 37.967
Atomization energy at 0 K (kcal/mol): -1981.2774638211
Atomization energy at 298.15 K (kcal/mol): -1994.325885967
Atomization enthalpy at 298.15 K (kcal/mol): -2006.773782
Atomization free energy at 298.15 K (kcal/mol): -1834.062597403