Molecule SMILES: CC1N2CC3CC2C13O
Rotational constants A, B, C (GHz): 2.48343, 1.95202, 1.45978
Dipole moment mu (Debye): 2.1643
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 977.988
Zero-point vibrational energy (Hartree): 0.172489
Internal energy at 0 K (Hartree): -403.089326
Internal energy at 298.15 K (Hartree): -403.081643
Enthalpy at 298.15 K (Hartree): -403.080698
Free energy at 298.15 K (Hartree): -403.120895
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1889.1026668111
Atomization energy at 298.15 K (kcal/mol): -1902.056962607
Atomization enthalpy at 298.15 K (kcal/mol): -1913.318239121
Atomization free energy at 298.15 K (kcal/mol): -1752.6640124501