Molecule SMILES: OCC1(O)C2CC1N2
Rotational constants A, B, C (GHz): 3.85281, 1.77256, 1.49529
Dipole moment mu (Debye): 2.1467
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 872.9147
Zero-point vibrational energy (Hartree): 0.143119
Internal energy at 0 K (Hartree): -400.910957
Internal energy at 298.15 K (Hartree): -400.90375
Enthalpy at 298.15 K (Hartree): -400.902805
Free energy at 298.15 K (Hartree): -400.942142
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1544.6893320891
Atomization energy at 298.15 K (kcal/mol): -1555.275408919
Atomization enthalpy at 298.15 K (kcal/mol): -1564.758324927
Atomization free energy at 298.15 K (kcal/mol): -1430.251770777