Molecule SMILES: CC12COC(=O)CC1N2
Rotational constants A, B, C (GHz): 3.57423, 1.31433, 1.11866
Dipole moment mu (Debye): 3.6941
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1109.102
Zero-point vibrational energy (Hartree): 0.148605
Internal energy at 0 K (Hartree): -439.108551
Internal energy at 298.15 K (Hartree): -439.100479
Enthalpy at 298.15 K (Hartree): -439.099534
Free energy at 298.15 K (Hartree): -439.141139
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1764.8332944871
Atomization energy at 298.15 K (kcal/mol): -1775.765756285
Atomization enthalpy at 298.15 K (kcal/mol): -1785.841040789
Atomization free energy at 298.15 K (kcal/mol): -1642.149009897