Molecule SMILES: CC1N2CC2C11CC1O
Rotational constants A, B, C (GHz): 2.72725, 1.40837, 1.1892
Dipole moment mu (Debye): 2.787
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1125.5758
Zero-point vibrational energy (Hartree): 0.170111
Internal energy at 0 K (Hartree): -403.079367
Internal energy at 298.15 K (Hartree): -403.070675
Enthalpy at 298.15 K (Hartree): -403.069731
Free energy at 298.15 K (Hartree): -403.112285
Heat capacity at 298.15 K (cal/mol K): 33.899
Atomization energy at 0 K (kcal/mol): -1882.85330468
Atomization energy at 298.15 K (kcal/mol): -1895.1744438951
Atomization enthalpy at 298.15 K (kcal/mol): -1906.436347918
Atomization free energy at 298.15 K (kcal/mol): -1747.26115996