Molecule SMILES: CN1CC1(C)C1COC1
Rotational constants A, B, C (GHz): 3.44663, 1.02209, 0.99267
Dipole moment mu (Debye): 1.8485
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1327.8365
Zero-point vibrational energy (Hartree): 0.193171
Internal energy at 0 K (Hartree): -404.292214
Internal energy at 298.15 K (Hartree): -404.282553
Enthalpy at 298.15 K (Hartree): -404.281609
Free energy at 298.15 K (Hartree): -404.327335
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -2016.074092889
Atomization energy at 298.15 K (kcal/mol): -2029.5642813711
Atomization enthalpy at 298.15 K (kcal/mol): -2042.012177404
Atomization free energy at 298.15 K (kcal/mol): -1868.493388724