Molecule SMILES: CCC12CCC1C1CC21
Rotational constants A, B, C (GHz): 2.43248, 1.5973, 1.26879
Dipole moment mu (Debye): 0.2588
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1135.9008
Zero-point vibrational energy (Hartree): 0.206724
Internal energy at 0 K (Hartree): -351.10849
Internal energy at 298.15 K (Hartree): -351.100102
Enthalpy at 298.15 K (Hartree): -351.099158
Free energy at 298.15 K (Hartree): -351.141005
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -2186.0656534801
Atomization energy at 298.15 K (kcal/mol): -2201.2444686811
Atomization enthalpy at 298.15 K (kcal/mol): -2214.285360719
Atomization free energy at 298.15 K (kcal/mol): -2030.7283105661