Molecule SMILES: CC1C2(C)CC1(C)CC2
Rotational constants A, B, C (GHz): 2.24284, 1.6741, 1.22524
Dipole moment mu (Debye): 0.1153
Isotropic polarizability alpha (Bohr^3): 92.42
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.351
Electronic spatial extent r2 (Bohr^2): 1181.3038
Zero-point vibrational energy (Hartree): 0.229374
Internal energy at 0 K (Hartree): -352.368798
Internal energy at 298.15 K (Hartree): -352.359454
Enthalpy at 298.15 K (Hartree): -352.358509
Free energy at 298.15 K (Hartree): -352.401651
Heat capacity at 298.15 K (cal/mol K): 37.965
Atomization energy at 0 K (kcal/mol): -2349.0686463381
Atomization energy at 298.15 K (kcal/mol): -2365.4246684231
Atomization enthalpy at 298.15 K (kcal/mol): -2379.650924962
Atomization free energy at 298.15 K (kcal/mol): -2180.5724396941