Molecule SMILES: CC1OC(CO)C2NC12
Rotational constants A, B, C (GHz): 2.69601, 1.33647, 1.04144
Dipole moment mu (Debye): 3.7266
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1204.3053
Zero-point vibrational energy (Hartree): 0.17172
Internal energy at 0 K (Hartree): -440.262551
Internal energy at 298.15 K (Hartree): -440.253912
Enthalpy at 298.15 K (Hartree): -440.252968
Free energy at 298.15 K (Hartree): -440.295905
Heat capacity at 298.15 K (cal/mol K): 33.079
Atomization energy at 0 K (kcal/mol): -1861.127060573
Atomization energy at 298.15 K (kcal/mol): -1873.480830256
Atomization enthalpy at 298.15 K (kcal/mol): -1884.742734279
Atomization free energy at 298.15 K (kcal/mol): -1725.552486105