Molecule SMILES: OCC1(O)C2NCC12O
Rotational constants A, B, C (GHz): 2.47199, 1.4879, 1.12893
Dipole moment mu (Debye): 1.5315
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1105.4076
Zero-point vibrational energy (Hartree): 0.146915
Internal energy at 0 K (Hartree): -476.150522
Internal energy at 298.15 K (Hartree): -476.141703
Enthalpy at 298.15 K (Hartree): -476.140759
Free energy at 298.15 K (Hartree): -476.183605
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1654.4946219631
Atomization energy at 298.15 K (kcal/mol): -1664.957707029
Atomization enthalpy at 298.15 K (kcal/mol): -1675.033619042
Atomization free energy at 298.15 K (kcal/mol): -1531.864930656