Molecule SMILES: CC12C3N1CC2C3(C)C
Rotational constants A, B, C (GHz): 2.70249, 1.62831, 1.28946
Dipole moment mu (Debye): 1.7437
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1099.0594
Zero-point vibrational energy (Hartree): 0.193559
Internal energy at 0 K (Hartree): -367.16022
Internal energy at 298.15 K (Hartree): -367.151372
Enthalpy at 298.15 K (Hartree): -367.150427
Free energy at 298.15 K (Hartree): -367.192833
Heat capacity at 298.15 K (cal/mol K): 35.199
Atomization energy at 0 K (kcal/mol): -2069.922522706
Atomization energy at 298.15 K (kcal/mol): -2083.923503514
Atomization enthalpy at 298.15 K (kcal/mol): -2096.370772038
Atomization free energy at 298.15 K (kcal/mol): -1921.024049641