Molecule SMILES: CC12CC(=O)C(=O)C1N2
Rotational constants A, B, C (GHz): 2.89354, 1.4665, 1.1293
Dipole moment mu (Debye): 4.1519
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1075.5291
Zero-point vibrational energy (Hartree): 0.123817
Internal energy at 0 K (Hartree): -437.901408
Internal energy at 298.15 K (Hartree): -437.893468
Enthalpy at 298.15 K (Hartree): -437.892523
Free energy at 298.15 K (Hartree): -437.933929
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1635.1918176141
Atomization energy at 298.15 K (kcal/mol): -1644.430005112
Atomization enthalpy at 298.15 K (kcal/mol): -1653.319297606
Atomization free energy at 298.15 K (kcal/mol): -1525.836451693