Molecule SMILES: O=CC12CCOCC1N2
Rotational constants A, B, C (GHz): 3.06096, 1.36099, 1.10567
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1107.57
Zero-point vibrational energy (Hartree): 0.149242
Internal energy at 0 K (Hartree): -439.07644
Internal energy at 298.15 K (Hartree): -439.068703
Enthalpy at 298.15 K (Hartree): -439.067759
Free energy at 298.15 K (Hartree): -439.108774
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1744.6833529881
Atomization energy at 298.15 K (kcal/mol): -1755.826030301
Atomization enthalpy at 298.15 K (kcal/mol): -1765.901942314
Atomization free energy at 298.15 K (kcal/mol): -1621.839681112