Molecule SMILES: CC12CC3CC1(C)N23
Rotational constants A, B, C (GHz): 2.80661, 2.72263, 1.68566
Dipole moment mu (Debye): 1.6328
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 842.3115
Zero-point vibrational energy (Hartree): 0.16576
Internal energy at 0 K (Hartree): -327.886315
Internal energy at 298.15 K (Hartree): -327.878773
Enthalpy at 298.15 K (Hartree): -327.877829
Free energy at 298.15 K (Hartree): -327.917535
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1802.2353409231
Atomization energy at 298.15 K (kcal/mol): -1814.3895627441
Atomization enthalpy at 298.15 K (kcal/mol): -1825.059098271
Atomization free energy at 298.15 K (kcal/mol): -1674.960827998