Molecule SMILES: COC1(C)CN2CC12C
Rotational constants A, B, C (GHz): 2.51283, 1.40503, 1.25247
Dipole moment mu (Debye): 1.6285
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1163.3628
Zero-point vibrational energy (Hartree): 0.192188
Internal energy at 0 K (Hartree): -404.301344
Internal energy at 298.15 K (Hartree): -404.291665
Enthalpy at 298.15 K (Hartree): -404.290721
Free energy at 298.15 K (Hartree): -404.335175
Heat capacity at 298.15 K (cal/mol K): 36.918
Atomization energy at 0 K (kcal/mol): -2021.803250059
Atomization energy at 298.15 K (kcal/mol): -2035.282143379
Atomization enthalpy at 298.15 K (kcal/mol): -2047.730039412
Atomization free energy at 298.15 K (kcal/mol): -1873.413059284