Molecule SMILES: CC1C2CN1C2C1CN1
Rotational constants A, B, C (GHz): 3.4413, 1.20473, 1.04922
Dipole moment mu (Debye): 2.1579
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1229.0599
Zero-point vibrational energy (Hartree): 0.184415
Internal energy at 0 K (Hartree): -383.155424
Internal energy at 298.15 K (Hartree): -383.147194
Enthalpy at 298.15 K (Hartree): -383.14625
Free energy at 298.15 K (Hartree): -383.188519
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1918.308818198
Atomization energy at 298.15 K (kcal/mol): -1931.8084193151
Atomization enthalpy at 298.15 K (kcal/mol): -1943.663319343
Atomization free energy at 298.15 K (kcal/mol): -1776.090178438