Molecule SMILES: COC1CC2C(C)N2C1
Rotational constants A, B, C (GHz): 2.75329, 1.27991, 1.17001
Dipole moment mu (Debye): 1.4045
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1198.0109
Zero-point vibrational energy (Hartree): 0.194873
Internal energy at 0 K (Hartree): -404.320295
Internal energy at 298.15 K (Hartree): -404.311272
Enthalpy at 298.15 K (Hartree): -404.310328
Free energy at 298.15 K (Hartree): -404.35394
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -2033.6951731181
Atomization energy at 298.15 K (kcal/mol): -2047.585712342
Atomization enthalpy at 298.15 K (kcal/mol): -2060.033608375
Atomization free energy at 298.15 K (kcal/mol): -1885.1882656691