Molecule SMILES: OCC1CC(O)C2NC12
Rotational constants A, B, C (GHz): 2.94933, 1.1594, 0.94711
Dipole moment mu (Debye): 3.0814
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1268.7624
Zero-point vibrational energy (Hartree): 0.172336
Internal energy at 0 K (Hartree): -440.261313
Internal energy at 298.15 K (Hartree): -440.252595
Enthalpy at 298.15 K (Hartree): -440.251651
Free energy at 298.15 K (Hartree): -440.294852
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1860.350204431
Atomization energy at 298.15 K (kcal/mol): -1872.6544009031
Atomization enthalpy at 298.15 K (kcal/mol): -1883.916304926
Atomization free energy at 298.15 K (kcal/mol): -1724.8917191281