Molecule SMILES: CN1CC11COC2CC12
Rotational constants A, B, C (GHz): 3.21845, 1.31168, 1.21895
Dipole moment mu (Debye): 0.7291
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1121.446
Zero-point vibrational energy (Hartree): 0.171389
Internal energy at 0 K (Hartree): -403.096285
Internal energy at 298.15 K (Hartree): -403.088193
Enthalpy at 298.15 K (Hartree): -403.087249
Free energy at 298.15 K (Hartree): -403.128713
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1893.469501942
Atomization energy at 298.15 K (kcal/mol): -1906.167146557
Atomization enthalpy at 298.15 K (kcal/mol): -1917.42905058
Atomization free energy at 298.15 K (kcal/mol): -1757.569877812