Molecule SMILES: CC1OCC(O)C2NC12
Rotational constants A, B, C (GHz): 2.70738, 1.52974, 1.21694
Dipole moment mu (Debye): 3.4186
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1091.3697
Zero-point vibrational energy (Hartree): 0.172672
Internal energy at 0 K (Hartree): -440.265981
Internal energy at 298.15 K (Hartree): -440.257817
Enthalpy at 298.15 K (Hartree): -440.256872
Free energy at 298.15 K (Hartree): -440.298404
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1863.2794164431
Atomization energy at 298.15 K (kcal/mol): -1875.9312529011
Atomization enthalpy at 298.15 K (kcal/mol): -1887.192529415
Atomization free energy at 298.15 K (kcal/mol): -1727.1206310961