Molecule SMILES: C1C2CC3(CCC3)CN12
Rotational constants A, B, C (GHz): 3.6097, 1.2475, 1.23311
Dipole moment mu (Debye): 1.5703
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1139.7599
Zero-point vibrational energy (Hartree): 0.196914
Internal energy at 0 K (Hartree): -367.185603
Internal energy at 298.15 K (Hartree): -367.177873
Enthalpy at 298.15 K (Hartree): -367.176929
Free energy at 298.15 K (Hartree): -367.217663
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -2085.8505836531
Atomization energy at 298.15 K (kcal/mol): -2100.5531195231
Atomization enthalpy at 298.15 K (kcal/mol): -2113.001015556
Atomization free energy at 298.15 K (kcal/mol): -1936.6050981111