Molecule SMILES: CC12CC(N1)(C=O)C2O
Rotational constants A, B, C (GHz): 2.97966, 1.28984, 1.07668
Dipole moment mu (Debye): 3.0693
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1154.7735
Zero-point vibrational energy (Hartree): 0.146321
Internal energy at 0 K (Hartree): -439.029961
Internal energy at 298.15 K (Hartree): -439.021331
Enthalpy at 298.15 K (Hartree): -439.020387
Free energy at 298.15 K (Hartree): -439.063247
Heat capacity at 298.15 K (cal/mol K): 32.557
Atomization energy at 0 K (kcal/mol): -1715.5173621771
Atomization energy at 298.15 K (kcal/mol): -1726.099673953
Atomization enthalpy at 298.15 K (kcal/mol): -1736.1755859661
Atomization free energy at 298.15 K (kcal/mol): -1593.271078869