Molecule SMILES: CCC1C2C3C(C2C)N13
Rotational constants A, B, C (GHz): 3.4987, 1.17185, 1.05661
Dipole moment mu (Debye): 1.6362
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1267.7606
Zero-point vibrational energy (Hartree): 0.194638
Internal energy at 0 K (Hartree): -367.153009
Internal energy at 298.15 K (Hartree): -367.144394
Enthalpy at 298.15 K (Hartree): -367.14345
Free energy at 298.15 K (Hartree): -367.186124
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -2065.3975553071
Atomization energy at 298.15 K (kcal/mol): -2079.5447457121
Atomization enthalpy at 298.15 K (kcal/mol): -2091.992641745
Atomization free energy at 298.15 K (kcal/mol): -1916.8140917601