Molecule SMILES: CN1CC11CC2CC1O2
Rotational constants A, B, C (GHz): 3.48759, 1.35021, 1.26462
Dipole moment mu (Debye): 2.3846
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1087.431
Zero-point vibrational energy (Hartree): 0.172091
Internal energy at 0 K (Hartree): -403.090929
Internal energy at 298.15 K (Hartree): -403.083289
Enthalpy at 298.15 K (Hartree): -403.082345
Free energy at 298.15 K (Hartree): -403.122776
Heat capacity at 298.15 K (cal/mol K): 30.875
Atomization energy at 0 K (kcal/mol): -1890.1085637381
Atomization energy at 298.15 K (kcal/mol): -1903.089842421
Atomization enthalpy at 298.15 K (kcal/mol): -1914.351746444
Atomization free energy at 298.15 K (kcal/mol): -1753.844356879