Molecule SMILES: CC1C2CC(=O)CN12
Rotational constants A, B, C (GHz): 3.47766, 1.80211, 1.73775
Dipole moment mu (Debye): 2.1309
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 844.4888
Zero-point vibrational energy (Hartree): 0.142603
Internal energy at 0 K (Hartree): -363.86488
Internal energy at 298.15 K (Hartree): -363.857665
Enthalpy at 298.15 K (Hartree): -363.856721
Free energy at 298.15 K (Hartree): -363.896303
Heat capacity at 298.15 K (cal/mol K): 27.718
Atomization energy at 0 K (kcal/mol): -1652.4514526591
Atomization energy at 298.15 K (kcal/mol): -1663.0331369261
Atomization enthalpy at 298.15 K (kcal/mol): -1672.516680443
Atomization free energy at 298.15 K (kcal/mol): -1538.419262161