Molecule SMILES: C1NC11C2OC1C1OC21
Rotational constants A, B, C (GHz): 3.07449, 1.88982, 1.52696
Dipole moment mu (Debye): 1.3955
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 879.9381
Zero-point vibrational energy (Hartree): 0.125322
Internal energy at 0 K (Hartree): -437.774824
Internal energy at 298.15 K (Hartree): -437.76842
Enthalpy at 298.15 K (Hartree): -437.767476
Free energy at 298.15 K (Hartree): -437.805335
Heat capacity at 298.15 K (cal/mol K): 26.567
Atomization energy at 0 K (kcal/mol): -1555.7592183581
Atomization energy at 298.15 K (kcal/mol): -1565.96125968
Atomization enthalpy at 298.15 K (kcal/mol): -1574.851179683
Atomization free energy at 298.15 K (kcal/mol): -1445.142559347