Molecule SMILES: CC1(C)CN2CC(O)C12
Rotational constants A, B, C (GHz): 2.46392, 1.52959, 1.20939
Dipole moment mu (Debye): 1.4896
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1141.273
Zero-point vibrational energy (Hartree): 0.193651
Internal energy at 0 K (Hartree): -404.300034
Internal energy at 298.15 K (Hartree): -404.290847
Enthalpy at 298.15 K (Hartree): -404.289903
Free energy at 298.15 K (Hartree): -404.333738
Heat capacity at 298.15 K (cal/mol K): 35.777
Atomization energy at 0 K (kcal/mol): -2020.981213269
Atomization energy at 298.15 K (kcal/mol): -2034.768841017
Atomization enthalpy at 298.15 K (kcal/mol): -2047.21673705
Atomization free energy at 298.15 K (kcal/mol): -1872.511328851