Molecule SMILES: CC12CC1C(=O)OC=N2
Rotational constants A, B, C (GHz): 2.94113, 1.5831, 1.22756
Dipole moment mu (Debye): 2.8347
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1018.9752
Zero-point vibrational energy (Hartree): 0.124857
Internal energy at 0 K (Hartree): -437.925911
Internal energy at 298.15 K (Hartree): -437.918394
Enthalpy at 298.15 K (Hartree): -437.917449
Free energy at 298.15 K (Hartree): -437.957798
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1650.5676706411
Atomization energy at 298.15 K (kcal/mol): -1660.071294446
Atomization enthalpy at 298.15 K (kcal/mol): -1668.96058694
Atomization free energy at 298.15 K (kcal/mol): -1540.8144640141