Molecule SMILES: C1CC1Cn2nnnn2
Rotational constants A, B, C (GHz): 4.95164, 0.97925, 0.91576
Dipole moment mu (Debye): 5.1679
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.3112
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1269.7536
Zero-point vibrational energy (Hartree): 0.125511
Internal energy at 0 K (Hartree): -430.182619
Internal energy at 298.15 K (Hartree): -430.174964
Enthalpy at 298.15 K (Hartree): -430.17402
Free energy at 298.15 K (Hartree): -430.216432
Heat capacity at 298.15 K (cal/mol K): 27.248
Atomization energy at 0 K (kcal/mol): -1489.904031335
Atomization energy at 298.15 K (kcal/mol): -1499.31980388
Atomization enthalpy at 298.15 K (kcal/mol): -1508.209723883
Atomization free energy at 298.15 K (kcal/mol): -1380.6390267101