Molecule SMILES: CC1C(C)C23CN(C2)C13
Rotational constants A, B, C (GHz): 2.69427, 1.5279, 1.2678
Dipole moment mu (Debye): 2.1663
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1114.9304
Zero-point vibrational energy (Hartree): 0.194444
Internal energy at 0 K (Hartree): -367.058636
Internal energy at 298.15 K (Hartree): -367.050216
Enthalpy at 298.15 K (Hartree): -367.049272
Free energy at 298.15 K (Hartree): -367.091061
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -2006.17764845
Atomization energy at 298.15 K (kcal/mol): -2020.4472031101
Atomization enthalpy at 298.15 K (kcal/mol): -2032.895099143
Atomization free energy at 298.15 K (kcal/mol): -1857.1612036931