Molecule SMILES: CC1C2C(O)C(C)(C)N12
Rotational constants A, B, C (GHz): 2.16771, 1.53868, 1.4295
Dipole moment mu (Debye): 1.7299
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1108.1784
Zero-point vibrational energy (Hartree): 0.192728
Internal energy at 0 K (Hartree): -404.303918
Internal energy at 298.15 K (Hartree): -404.294275
Enthalpy at 298.15 K (Hartree): -404.293331
Free energy at 298.15 K (Hartree): -404.337286
Heat capacity at 298.15 K (cal/mol K): 37.597
Atomization energy at 0 K (kcal/mol): -2023.4184582251
Atomization energy at 298.15 K (kcal/mol): -2036.9199418691
Atomization enthalpy at 298.15 K (kcal/mol): -2049.367837902
Atomization free energy at 298.15 K (kcal/mol): -1874.737730783