Molecule SMILES: CC1C2CN3CC1(C)C23
Rotational constants A, B, C (GHz): 2.24982, 1.94504, 1.44226
Dipole moment mu (Debye): 1.7022
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1035.9412
Zero-point vibrational energy (Hartree): 0.195374
Internal energy at 0 K (Hartree): -367.159565
Internal energy at 298.15 K (Hartree): -367.151447
Enthalpy at 298.15 K (Hartree): -367.150503
Free energy at 298.15 K (Hartree): -367.191537
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -2069.511504311
Atomization energy at 298.15 K (kcal/mol): -2083.9705666891
Atomization enthalpy at 298.15 K (kcal/mol): -2096.418462722
Atomization free energy at 298.15 K (kcal/mol): -1920.210797977