Molecule SMILES: CC1N2CC2C11CCC1
Rotational constants A, B, C (GHz): 2.72937, 1.43391, 1.23583
Dipole moment mu (Debye): 1.6279
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1140.7819
Zero-point vibrational energy (Hartree): 0.194795
Internal energy at 0 K (Hartree): -367.158386
Internal energy at 298.15 K (Hartree): -367.149908
Enthalpy at 298.15 K (Hartree): -367.148964
Free energy at 298.15 K (Hartree): -367.191215
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -2068.7716712
Atomization energy at 298.15 K (kcal/mol): -2083.004830338
Atomization enthalpy at 298.15 K (kcal/mol): -2095.452726371
Atomization free energy at 298.15 K (kcal/mol): -1920.008740079