Molecule SMILES: OC1C2CC3C(N23)C1=O
Rotational constants A, B, C (GHz): 2.77763, 1.90332, 1.42331
Dipole moment mu (Debye): 1.7021
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 910.1886
Zero-point vibrational energy (Hartree): 0.125821
Internal energy at 0 K (Hartree): -437.863463
Internal energy at 298.15 K (Hartree): -437.856566
Enthalpy at 298.15 K (Hartree): -437.855621
Free energy at 298.15 K (Hartree): -437.894678
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1611.3809886091
Atomization energy at 298.15 K (kcal/mol): -1621.2736679941
Atomization enthalpy at 298.15 K (kcal/mol): -1630.162960488
Atomization free energy at 298.15 K (kcal/mol): -1501.2060959341