Molecule SMILES: CC1N2CC2C11CO1
Rotational constants A, B, C (GHz): 3.16412, 2.13265, 1.60439
Dipole moment mu (Debye): 2.3386
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 848.1416
Zero-point vibrational energy (Hartree): 0.141762
Internal energy at 0 K (Hartree): -363.789825
Internal energy at 298.15 K (Hartree): -363.782599
Enthalpy at 298.15 K (Hartree): -363.781655
Free energy at 298.15 K (Hartree): -363.820974
Heat capacity at 298.15 K (cal/mol K): 27.941
Atomization energy at 0 K (kcal/mol): -1605.353764664
Atomization energy at 298.15 K (kcal/mol): -1615.928546332
Atomization enthalpy at 298.15 K (kcal/mol): -1625.412089849
Atomization free energy at 298.15 K (kcal/mol): -1491.1496367