Molecule SMILES: COC1CC2(CN2)C1
Rotational constants A, B, C (GHz): 6.21179, 1.1061, 1.05069
Dipole moment mu (Debye): 2.4844
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1172.0767
Zero-point vibrational energy (Hartree): 0.165126
Internal energy at 0 K (Hartree): -365.011477
Internal energy at 298.15 K (Hartree): -365.003318
Enthalpy at 298.15 K (Hartree): -365.002374
Free energy at 298.15 K (Hartree): -365.044283
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1744.0997696181
Atomization energy at 298.15 K (kcal/mol): -1755.866190877
Atomization enthalpy at 298.15 K (kcal/mol): -1766.535726404
Atomization free energy at 298.15 K (kcal/mol): -1617.564462295