Molecule SMILES: CC1(C)CC2CCC2C1
Rotational constants A, B, C (GHz): 2.85038, 1.28139, 1.26666
Dipole moment mu (Debye): 0.1509
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3538
Electronic spatial extent r2 (Bohr^2): 1202.6558
Zero-point vibrational energy (Hartree): 0.230877
Internal energy at 0 K (Hartree): -352.369216
Internal energy at 298.15 K (Hartree): -352.360422
Enthalpy at 298.15 K (Hartree): -352.359478
Free energy at 298.15 K (Hartree): -352.4018
Heat capacity at 298.15 K (cal/mol K): 36.258
Atomization energy at 0 K (kcal/mol): -2349.3309451
Atomization energy at 298.15 K (kcal/mol): -2366.0320971351
Atomization enthalpy at 298.15 K (kcal/mol): -2380.258981183
Atomization free energy at 298.15 K (kcal/mol): -2180.665938535