Molecule SMILES: CC1(C)CN2C3CC1C23
Rotational constants A, B, C (GHz): 2.89514, 1.62858, 1.456
Dipole moment mu (Debye): 1.4706
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1028.1173
Zero-point vibrational energy (Hartree): 0.195759
Internal energy at 0 K (Hartree): -367.1846
Internal energy at 298.15 K (Hartree): -367.176697
Enthalpy at 298.15 K (Hartree): -367.175753
Free energy at 298.15 K (Hartree): -367.216202
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -2085.221192126
Atomization energy at 298.15 K (kcal/mol): -2099.815168939
Atomization enthalpy at 298.15 K (kcal/mol): -2112.263064972
Atomization free energy at 298.15 K (kcal/mol): -1935.6883074621