Molecule SMILES: C1C2CC3(CC3)CN12
Rotational constants A, B, C (GHz): 4.30189, 1.75754, 1.6504
Dipole moment mu (Debye): 1.5123
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 869.3639
Zero-point vibrational energy (Hartree): 0.167868
Internal energy at 0 K (Hartree): -327.896005
Internal energy at 298.15 K (Hartree): -327.889254
Enthalpy at 298.15 K (Hartree): -327.88831
Free energy at 298.15 K (Hartree): -327.926571
Heat capacity at 298.15 K (cal/mol K): 27.658
Atomization energy at 0 K (kcal/mol): -1808.315903133
Atomization energy at 298.15 K (kcal/mol): -1820.9664845731
Atomization enthalpy at 298.15 K (kcal/mol): -1831.6360201
Atomization free energy at 298.15 K (kcal/mol): -1680.6309993221