Molecule SMILES: OCC1(O)C2NC1C2O
Rotational constants A, B, C (GHz): 2.89249, 1.40802, 1.11225
Dipole moment mu (Debye): 1.9359
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1100.5353
Zero-point vibrational energy (Hartree): 0.148229
Internal energy at 0 K (Hartree): -476.13817
Internal energy at 298.15 K (Hartree): -476.130158
Enthalpy at 298.15 K (Hartree): -476.129214
Free energy at 298.15 K (Hartree): -476.17043
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1646.7436307951
Atomization energy at 298.15 K (kcal/mol): -1657.713115624
Atomization enthalpy at 298.15 K (kcal/mol): -1667.789027637
Atomization free energy at 298.15 K (kcal/mol): -1523.597499581