Molecule SMILES: CC1(O)C2CC11CCN21
Rotational constants A, B, C (GHz): 2.59992, 1.82732, 1.49107
Dipole moment mu (Debye): 2.1436
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 984.3614
Zero-point vibrational energy (Hartree): 0.169703
Internal energy at 0 K (Hartree): -403.006731
Internal energy at 298.15 K (Hartree): -402.998561
Enthalpy at 298.15 K (Hartree): -402.997617
Free energy at 298.15 K (Hartree): -403.038635
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1837.2735609561
Atomization energy at 298.15 K (kcal/mol): -1849.922259869
Atomization enthalpy at 298.15 K (kcal/mol): -1861.184163892
Atomization free energy at 298.15 K (kcal/mol): -1701.04512211