Molecule SMILES: O=CC1N2CCC12C=O
Rotational constants A, B, C (GHz): 3.11297, 1.25521, 1.13753
Dipole moment mu (Debye): 1.5407
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1098.0542
Zero-point vibrational energy (Hartree): 0.122695
Internal energy at 0 K (Hartree): -437.850069
Internal energy at 298.15 K (Hartree): -437.841817
Enthalpy at 298.15 K (Hartree): -437.840873
Free energy at 298.15 K (Hartree): -437.883363
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1602.9761330631
Atomization energy at 298.15 K (kcal/mol): -1612.018537753
Atomization enthalpy at 298.15 K (kcal/mol): -1620.908457756
Atomization free energy at 298.15 K (kcal/mol): -1494.105831599