Molecule SMILES: OC1C2C3NCC1OC23
Rotational constants A, B, C (GHz): 2.42842, 1.94701, 1.80757
Dipole moment mu (Debye): 0.9031
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 881.1141
Zero-point vibrational energy (Hartree): 0.151281
Internal energy at 0 K (Hartree): -439.056415
Internal energy at 298.15 K (Hartree): -439.049499
Enthalpy at 298.15 K (Hartree): -439.048554
Free energy at 298.15 K (Hartree): -439.087426
Heat capacity at 298.15 K (cal/mol K): 28.438
Atomization energy at 0 K (kcal/mol): -1732.1174852631
Atomization energy at 298.15 K (kcal/mol): -1743.7753474651
Atomization enthalpy at 298.15 K (kcal/mol): -1753.8506319691
Atomization free energy at 298.15 K (kcal/mol): -1608.44361898