Molecule SMILES: CC1C2CC(C)(CO)N12
Rotational constants A, B, C (GHz): 2.04434, 1.7387, 1.21166
Dipole moment mu (Debye): 1.7139
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1139.2344
Zero-point vibrational energy (Hartree): 0.193484
Internal energy at 0 K (Hartree): -404.295241
Internal energy at 298.15 K (Hartree): -404.285861
Enthalpy at 298.15 K (Hartree): -404.284917
Free energy at 298.15 K (Hartree): -404.328745
Heat capacity at 298.15 K (cal/mol K): 36.637
Atomization energy at 0 K (kcal/mol): -2017.9735626321
Atomization energy at 298.15 K (kcal/mol): -2031.6400811431
Atomization enthalpy at 298.15 K (kcal/mol): -2044.087977176
Atomization free energy at 298.15 K (kcal/mol): -1869.3781764141