Molecule SMILES: CC1C2C3CC1(C=O)N23
Rotational constants A, B, C (GHz): 2.52447, 1.64161, 1.30193
Dipole moment mu (Debye): 2.898
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1030.9058
Zero-point vibrational energy (Hartree): 0.147333
Internal energy at 0 K (Hartree): -401.900285
Internal energy at 298.15 K (Hartree): -401.892278
Enthalpy at 298.15 K (Hartree): -401.891334
Free energy at 298.15 K (Hartree): -401.933142
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1770.8203578561
Atomization energy at 298.15 K (kcal/mol): -1781.7942352481
Atomization enthalpy at 298.15 K (kcal/mol): -1791.870147261
Atomization free energy at 298.15 K (kcal/mol): -1648.5608968591