Molecule SMILES: CCN1C2CC(OC)C12
Rotational constants A, B, C (GHz): 2.65556, 1.1755, 1.00341
Dipole moment mu (Debye): 1.9027
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1324.2417
Zero-point vibrational energy (Hartree): 0.19313
Internal energy at 0 K (Hartree): -404.289676
Internal energy at 298.15 K (Hartree): -404.280164
Enthalpy at 298.15 K (Hartree): -404.27922
Free energy at 298.15 K (Hartree): -404.32435
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -2014.481475047
Atomization energy at 298.15 K (kcal/mol): -2028.0651623701
Atomization enthalpy at 298.15 K (kcal/mol): -2040.513058403
Atomization free energy at 298.15 K (kcal/mol): -1866.620274359