Molecule SMILES: CC1C2C(C)C(CO)N12
Rotational constants A, B, C (GHz): 2.01096, 1.45553, 1.21188
Dipole moment mu (Debye): 2.7218
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1193.2744
Zero-point vibrational energy (Hartree): 0.193869
Internal energy at 0 K (Hartree): -404.290408
Internal energy at 298.15 K (Hartree): -404.280683
Enthalpy at 298.15 K (Hartree): -404.279739
Free energy at 298.15 K (Hartree): -404.32493
Heat capacity at 298.15 K (cal/mol K): 36.442
Atomization energy at 0 K (kcal/mol): -2014.9408116351
Atomization energy at 298.15 K (kcal/mol): -2028.3908395411
Atomization enthalpy at 298.15 K (kcal/mol): -2040.838735574
Atomization free energy at 298.15 K (kcal/mol): -1866.9842295791