Molecule SMILES: CC1(C)C2CC(O)CN12
Rotational constants A, B, C (GHz): 2.97787, 1.28254, 1.19024
Dipole moment mu (Debye): 1.221
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1174.6459
Zero-point vibrational energy (Hartree): 0.194322
Internal energy at 0 K (Hartree): -404.334789
Internal energy at 298.15 K (Hartree): -404.325663
Enthalpy at 298.15 K (Hartree): -404.324718
Free energy at 298.15 K (Hartree): -404.36794
Heat capacity at 298.15 K (cal/mol K): 35.876
Atomization energy at 0 K (kcal/mol): -2042.7902885641
Atomization energy at 298.15 K (kcal/mol): -2056.6161943611
Atomization enthalpy at 298.15 K (kcal/mol): -2069.063462885
Atomization free energy at 298.15 K (kcal/mol): -1893.973391669