Molecule SMILES: OC1C2N3CC2(O)C13
Rotational constants A, B, C (GHz): 4.17409, 1.94238, 1.58627
Dipole moment mu (Debye): 2.5266
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 801.8492
Zero-point vibrational energy (Hartree): 0.118957
Internal energy at 0 K (Hartree): -399.693045
Internal energy at 298.15 K (Hartree): -399.686456
Enthalpy at 298.15 K (Hartree): -399.685512
Free energy at 298.15 K (Hartree): -399.723415
Heat capacity at 298.15 K (cal/mol K): 26.268
Atomization energy at 0 K (kcal/mol): -1408.290210795
Atomization energy at 298.15 K (kcal/mol): -1417.486982699
Atomization enthalpy at 298.15 K (kcal/mol): -1425.784534206
Atomization free energy at 298.15 K (kcal/mol): -1306.71219142