Molecule SMILES: CC12CC1CC1CC1C2
Rotational constants A, B, C (GHz): 2.88145, 1.45381, 1.19376
Dipole moment mu (Debye): 0.2425
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1152.7549
Zero-point vibrational energy (Hartree): 0.208142
Internal energy at 0 K (Hartree): -351.147029
Internal energy at 298.15 K (Hartree): -351.138925
Enthalpy at 298.15 K (Hartree): -351.137981
Free energy at 298.15 K (Hartree): -351.179001
Heat capacity at 298.15 K (cal/mol K): 33.84
Atomization energy at 0 K (kcal/mol): -2210.249222831
Atomization energy at 298.15 K (kcal/mol): -2225.6062505881
Atomization enthalpy at 298.15 K (kcal/mol): -2238.647142626
Atomization free energy at 298.15 K (kcal/mol): -2054.5711425301