Molecule SMILES: OC1C2CCC3CN2C13
Rotational constants A, B, C (GHz): 2.68291, 1.85734, 1.66564
Dipole moment mu (Debye): 1.2215
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 924.9938
Zero-point vibrational energy (Hartree): 0.174682
Internal energy at 0 K (Hartree): -403.104731
Internal energy at 298.15 K (Hartree): -403.097736
Enthalpy at 298.15 K (Hartree): -403.096792
Free energy at 298.15 K (Hartree): -403.135593
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1898.7694429561
Atomization energy at 298.15 K (kcal/mol): -1912.1554649441
Atomization enthalpy at 298.15 K (kcal/mol): -1923.417368967
Atomization free energy at 298.15 K (kcal/mol): -1761.8871397321