Molecule SMILES: CC12C3CC1C(=O)CN23
Rotational constants A, B, C (GHz): 2.78799, 1.55904, 1.48773
Dipole moment mu (Debye): 2.5803
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 988.1181
Zero-point vibrational energy (Hartree): 0.148517
Internal energy at 0 K (Hartree): -401.93736
Internal energy at 298.15 K (Hartree): -401.929924
Enthalpy at 298.15 K (Hartree): -401.92898
Free energy at 298.15 K (Hartree): -401.969022
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1794.0852540311
Atomization energy at 298.15 K (kcal/mol): -1805.4174390621
Atomization enthalpy at 298.15 K (kcal/mol): -1815.493351075
Atomization free energy at 298.15 K (kcal/mol): -1671.0759197791