Molecule SMILES: CC12CC(=O)C1N2C=O
Rotational constants A, B, C (GHz): 2.67143, 1.34721, 1.00275
Dipole moment mu (Debye): 4.6446
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1163.1272
Zero-point vibrational energy (Hartree): 0.121992
Internal energy at 0 K (Hartree): -437.877093
Internal energy at 298.15 K (Hartree): -437.86868
Enthalpy at 298.15 K (Hartree): -437.867736
Free energy at 298.15 K (Hartree): -437.910359
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1619.9339362791
Atomization energy at 298.15 K (kcal/mol): -1628.87531202
Atomization enthalpy at 298.15 K (kcal/mol): -1637.765232023
Atomization free energy at 298.15 K (kcal/mol): -1511.0460645631