Molecule SMILES: OCC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.48926, 1.62369, 1.39212
Dipole moment mu (Debye): 2.043
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 910.0705
Zero-point vibrational energy (Hartree): 0.143902
Internal energy at 0 K (Hartree): -363.841587
Internal energy at 298.15 K (Hartree): -363.834425
Enthalpy at 298.15 K (Hartree): -363.83348
Free energy at 298.15 K (Hartree): -363.873135
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1637.8348855221
Atomization energy at 298.15 K (kcal/mol): -1648.449827766
Atomization enthalpy at 298.15 K (kcal/mol): -1657.932743774
Atomization free energy at 298.15 K (kcal/mol): -1523.881133649