Molecule SMILES: CC1(CC1)n2nnnn2
Rotational constants A, B, C (GHz): 3.68673, 1.24626, 1.23881
Dipole moment mu (Debye): 5.1231
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.3051
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1066.8782
Zero-point vibrational energy (Hartree): 0.12429
Internal energy at 0 K (Hartree): -430.185743
Internal energy at 298.15 K (Hartree): -430.177929
Enthalpy at 298.15 K (Hartree): -430.176985
Free energy at 298.15 K (Hartree): -430.219422
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1491.864369451
Atomization energy at 298.15 K (kcal/mol): -1501.180368065
Atomization enthalpy at 298.15 K (kcal/mol): -1510.0702880681
Atomization free energy at 298.15 K (kcal/mol): -1382.5152786201