Molecule SMILES: COC1CC2(C)NC12C
Rotational constants A, B, C (GHz): 2.82332, 1.20209, 0.99004
Dipole moment mu (Debye): 2.2541
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1318.3402
Zero-point vibrational energy (Hartree): 0.192265
Internal energy at 0 K (Hartree): -404.305225
Internal energy at 298.15 K (Hartree): -404.295295
Enthalpy at 298.15 K (Hartree): -404.294351
Free energy at 298.15 K (Hartree): -404.339627
Heat capacity at 298.15 K (cal/mol K): 37.023
Atomization energy at 0 K (kcal/mol): -2024.2386124881
Atomization energy at 298.15 K (kcal/mol): -2037.5600010491
Atomization enthalpy at 298.15 K (kcal/mol): -2050.007897082
Atomization free energy at 298.15 K (kcal/mol): -1876.206729352