Molecule SMILES: CCN1C2CCC12C=O
Rotational constants A, B, C (GHz): 2.93529, 1.14811, 0.96857
Dipole moment mu (Debye): 3.2465
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1293.7451
Zero-point vibrational energy (Hartree): 0.169835
Internal energy at 0 K (Hartree): -403.118531
Internal energy at 298.15 K (Hartree): -403.109529
Enthalpy at 298.15 K (Hartree): -403.108585
Free energy at 298.15 K (Hartree): -403.152557
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1907.4290671561
Atomization energy at 298.15 K (kcal/mol): -1919.5556785811
Atomization enthalpy at 298.15 K (kcal/mol): -1930.817582604
Atomization free energy at 298.15 K (kcal/mol): -1772.532202408