Molecule SMILES: COC1CC(C)N2CC12
Rotational constants A, B, C (GHz): 3.09409, 1.17798, 0.97336
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1306.191
Zero-point vibrational energy (Hartree): 0.19461
Internal energy at 0 K (Hartree): -404.323683
Internal energy at 298.15 K (Hartree): -404.314648
Enthalpy at 298.15 K (Hartree): -404.313704
Free energy at 298.15 K (Hartree): -404.357397
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -2035.8211736101
Atomization energy at 298.15 K (kcal/mol): -2049.704182726
Atomization enthalpy at 298.15 K (kcal/mol): -2062.152078759
Atomization free energy at 298.15 K (kcal/mol): -1887.3575642821