Molecule SMILES: CC(C)N1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.45218, 1.39504, 1.14533
Dipole moment mu (Debye): 2.3027
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1199.5082
Zero-point vibrational energy (Hartree): 0.1929
Internal energy at 0 K (Hartree): -404.302272
Internal energy at 298.15 K (Hartree): -404.292774
Enthalpy at 298.15 K (Hartree): -404.291829
Free energy at 298.15 K (Hartree): -404.336292
Heat capacity at 298.15 K (cal/mol K): 36.478
Atomization energy at 0 K (kcal/mol): -2022.3855784111
Atomization energy at 298.15 K (kcal/mol): -2035.9780508601
Atomization enthalpy at 298.15 K (kcal/mol): -2048.425319384
Atomization free energy at 298.15 K (kcal/mol): -1874.1139868371