Molecule SMILES: CC12C3C4C(CC14)N23
Rotational constants A, B, C (GHz): 3.95463, 2.44605, 2.12835
Dipole moment mu (Debye): 1.6768
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 725.1164
Zero-point vibrational energy (Hartree): 0.143663
Internal energy at 0 K (Hartree): -326.645302
Internal energy at 298.15 K (Hartree): -326.639233
Enthalpy at 298.15 K (Hartree): -326.638288
Free energy at 298.15 K (Hartree): -326.675017
Heat capacity at 298.15 K (cal/mol K): 25.136
Atomization energy at 0 K (kcal/mol): -1651.3401342201
Atomization energy at 298.15 K (kcal/mol): -1662.6415713101
Atomization enthalpy at 298.15 K (kcal/mol): -1672.124487318
Atomization free energy at 298.15 K (kcal/mol): -1536.4921820221