Molecule SMILES: CC12CC(=O)C(O)C1N2
Rotational constants A, B, C (GHz): 2.97354, 1.43883, 1.11615
Dipole moment mu (Debye): 2.5755
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1105.6596
Zero-point vibrational energy (Hartree): 0.147273
Internal energy at 0 K (Hartree): -439.092318
Internal energy at 298.15 K (Hartree): -439.083965
Enthalpy at 298.15 K (Hartree): -439.083021
Free energy at 298.15 K (Hartree): -439.125089
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1754.6469408901
Atomization energy at 298.15 K (kcal/mol): -1765.403072659
Atomization enthalpy at 298.15 K (kcal/mol): -1775.478984672
Atomization free energy at 298.15 K (kcal/mol): -1632.077490447