Molecule SMILES: C1OC2OCC1C1NC21
Rotational constants A, B, C (GHz): 2.59246, 1.96627, 1.95292
Dipole moment mu (Debye): 2.9237
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 849.211
Zero-point vibrational energy (Hartree): 0.15204
Internal energy at 0 K (Hartree): -439.056393
Internal energy at 298.15 K (Hartree): -439.050092
Enthalpy at 298.15 K (Hartree): -439.049147
Free energy at 298.15 K (Hartree): -439.086702
Heat capacity at 298.15 K (cal/mol K): 26.657
Atomization energy at 0 K (kcal/mol): -1732.1036800651
Atomization energy at 298.15 K (kcal/mol): -1744.147460302
Atomization enthalpy at 298.15 K (kcal/mol): -1754.222744806
Atomization free energy at 298.15 K (kcal/mol): -1607.989302464