Molecule SMILES: CC12CC(=N)OCC1O2
Rotational constants A, B, C (GHz): 2.71903, 1.53996, 1.14465
Dipole moment mu (Debye): 2.1191
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1088.0965
Zero-point vibrational energy (Hartree): 0.148071
Internal energy at 0 K (Hartree): -439.087829
Internal energy at 298.15 K (Hartree): -439.079811
Enthalpy at 298.15 K (Hartree): -439.078866
Free energy at 298.15 K (Hartree): -439.120357
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1751.830052989
Atomization energy at 298.15 K (kcal/mol): -1762.796400273
Atomization enthalpy at 298.15 K (kcal/mol): -1772.8716847771
Atomization free energy at 298.15 K (kcal/mol): -1629.1081178591