Molecule SMILES: CN1CC1CC1COC1
Rotational constants A, B, C (GHz): 3.92639, 0.79927, 0.7591
Dipole moment mu (Debye): 1.8921
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1581.7512
Zero-point vibrational energy (Hartree): 0.193841
Internal energy at 0 K (Hartree): -404.287608
Internal energy at 298.15 K (Hartree): -404.278119
Enthalpy at 298.15 K (Hartree): -404.277175
Free energy at 298.15 K (Hartree): -404.323394
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -2013.183786435
Atomization energy at 298.15 K (kcal/mol): -2026.7819064651
Atomization enthalpy at 298.15 K (kcal/mol): -2039.229802498
Atomization free energy at 298.15 K (kcal/mol): -1866.020375755