Molecule SMILES: CN1CC11C2CCC1O2
Rotational constants A, B, C (GHz): 2.96777, 1.53416, 1.33154
Dipole moment mu (Debye): 1.4884
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1048.0227
Zero-point vibrational energy (Hartree): 0.172129
Internal energy at 0 K (Hartree): -403.089601
Internal energy at 298.15 K (Hartree): -403.081843
Enthalpy at 298.15 K (Hartree): -403.080899
Free energy at 298.15 K (Hartree): -403.121527
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1889.2752317861
Atomization energy at 298.15 K (kcal/mol): -1902.1824644071
Atomization enthalpy at 298.15 K (kcal/mol): -1913.44436843
Atomization free energy at 298.15 K (kcal/mol): -1753.0605981381