Molecule SMILES: CC1(C)CC2(CO)CN12
Rotational constants A, B, C (GHz): 3.29067, 1.08182, 0.99404
Dipole moment mu (Debye): 1.6476
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1312.6658
Zero-point vibrational energy (Hartree): 0.19269
Internal energy at 0 K (Hartree): -404.308378
Internal energy at 298.15 K (Hartree): -404.298704
Enthalpy at 298.15 K (Hartree): -404.29776
Free energy at 298.15 K (Hartree): -404.342486
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -2026.2171483651
Atomization energy at 298.15 K (kcal/mol): -2039.6991792301
Atomization enthalpy at 298.15 K (kcal/mol): -2052.147075263
Atomization free energy at 298.15 K (kcal/mol): -1878.0007775831