Molecule SMILES: OC1CN2CC2C2CC12
Rotational constants A, B, C (GHz): 2.23017, 2.01723, 1.46866
Dipole moment mu (Debye): 0.9886
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 978.2499
Zero-point vibrational energy (Hartree): 0.173751
Internal energy at 0 K (Hartree): -403.105223
Internal energy at 298.15 K (Hartree): -403.097766
Enthalpy at 298.15 K (Hartree): -403.096822
Free energy at 298.15 K (Hartree): -403.136545
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1899.078177384
Atomization energy at 298.15 K (kcal/mol): -1912.174290214
Atomization enthalpy at 298.15 K (kcal/mol): -1923.436194237
Atomization free energy at 298.15 K (kcal/mol): -1762.4845283