Molecule SMILES: CC12CC(O)C(=O)C1N2
Rotational constants A, B, C (GHz): 2.69268, 1.47629, 1.21824
Dipole moment mu (Debye): 2.1325
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1077.371
Zero-point vibrational energy (Hartree): 0.148171
Internal energy at 0 K (Hartree): -439.09217
Internal energy at 298.15 K (Hartree): -439.083858
Enthalpy at 298.15 K (Hartree): -439.082914
Free energy at 298.15 K (Hartree): -439.124816
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1754.5540695581
Atomization energy at 298.15 K (kcal/mol): -1765.3359291961
Atomization enthalpy at 298.15 K (kcal/mol): -1775.4118412091
Atomization free energy at 298.15 K (kcal/mol): -1631.90618049