Molecule SMILES: C1C2C3C4CC1CC2C34
Rotational constants A, B, C (GHz): 2.58245, 2.16765, 1.96174
Dipole moment mu (Debye): 0.0854
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 871.2097
Zero-point vibrational energy (Hartree): 0.188505
Internal energy at 0 K (Hartree): -349.962407
Internal energy at 298.15 K (Hartree): -349.956453
Enthalpy at 298.15 K (Hartree): -349.955509
Free energy at 298.15 K (Hartree): -349.992142
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -2094.739876147
Atomization energy at 298.15 K (kcal/mol): -2109.6689427661
Atomization enthalpy at 298.15 K (kcal/mol): -2121.523842794
Atomization free energy at 298.15 K (kcal/mol): -1951.0290199851