Molecule SMILES: CCC1C2CC(CO)N12
Rotational constants A, B, C (GHz): 2.41416, 1.17724, 0.97534
Dipole moment mu (Debye): 2.7197
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1337.4391
Zero-point vibrational energy (Hartree): 0.194376
Internal energy at 0 K (Hartree): -404.293631
Internal energy at 298.15 K (Hartree): -404.284178
Enthalpy at 298.15 K (Hartree): -404.283234
Free energy at 298.15 K (Hartree): -404.328293
Heat capacity at 298.15 K (cal/mol K): 35.528
Atomization energy at 0 K (kcal/mol): -2016.9632731421
Atomization energy at 298.15 K (kcal/mol): -2030.5839834961
Atomization enthalpy at 298.15 K (kcal/mol): -2043.031879529
Atomization free energy at 298.15 K (kcal/mol): -1869.0945423461