Molecule SMILES: C1OC1C12CCC1N2
Rotational constants A, B, C (GHz): 4.519, 1.5718, 1.41478
Dipole moment mu (Debye): 1.6573
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 920.6494
Zero-point vibrational energy (Hartree): 0.143039
Internal energy at 0 K (Hartree): -363.795007
Internal energy at 298.15 K (Hartree): -363.787975
Enthalpy at 298.15 K (Hartree): -363.787031
Free energy at 298.15 K (Hartree): -363.826486
Heat capacity at 298.15 K (cal/mol K): 26.826
Atomization energy at 0 K (kcal/mol): -1608.6055163021
Atomization energy at 298.15 K (kcal/mol): -1619.302034716
Atomization enthalpy at 298.15 K (kcal/mol): -1628.785578233
Atomization free energy at 298.15 K (kcal/mol): -1494.608466308