Molecule SMILES: C1NC11COCC2OC12
Rotational constants A, B, C (GHz): 2.83119, 1.63935, 1.24857
Dipole moment mu (Debye): 1.6291
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1024.1126
Zero-point vibrational energy (Hartree): 0.149473
Internal energy at 0 K (Hartree): -439.034502
Internal energy at 298.15 K (Hartree): -439.027169
Enthalpy at 298.15 K (Hartree): -439.026225
Free energy at 298.15 K (Hartree): -439.06622
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1718.366880546
Atomization energy at 298.15 K (kcal/mol): -1729.763071495
Atomization enthalpy at 298.15 K (kcal/mol): -1739.838983508
Atomization free energy at 298.15 K (kcal/mol): -1595.136663126