Molecule SMILES: CC1N2CC3(C)C2C13C
Rotational constants A, B, C (GHz): 2.30843, 1.72701, 1.33368
Dipole moment mu (Debye): 1.8846
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1100.2533
Zero-point vibrational energy (Hartree): 0.193393
Internal energy at 0 K (Hartree): -367.151494
Internal energy at 298.15 K (Hartree): -367.142416
Enthalpy at 298.15 K (Hartree): -367.141472
Free energy at 298.15 K (Hartree): -367.184492
Heat capacity at 298.15 K (cal/mol K): 35.448
Atomization energy at 0 K (kcal/mol): -2064.446879172
Atomization energy at 298.15 K (kcal/mol): -2078.3035329101
Atomization enthalpy at 298.15 K (kcal/mol): -2090.751428943
Atomization free energy at 298.15 K (kcal/mol): -1915.789997072