Molecule SMILES: CC1(CC1)n2ncnn2
Rotational constants A, B, C (GHz): 3.63942, 1.30498, 1.18716
Dipole moment mu (Debye): 2.9781
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1084.6012
Zero-point vibrational energy (Hartree): 0.137126
Internal energy at 0 K (Hartree): -414.164235
Internal energy at 298.15 K (Hartree): -414.156379
Enthalpy at 298.15 K (Hartree): -414.155435
Free energy at 298.15 K (Hartree): -414.197749
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1626.972077223
Atomization energy at 298.15 K (kcal/mol): -1637.1509007121
Atomization enthalpy at 298.15 K (kcal/mol): -1646.6338167201
Atomization free energy at 298.15 K (kcal/mol): -1511.14207344