Molecule SMILES: CC12CC1CC1CC2C1
Rotational constants A, B, C (GHz): 2.59988, 1.72507, 1.44967
Dipole moment mu (Debye): 0.1628
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1045.5969
Zero-point vibrational energy (Hartree): 0.208903
Internal energy at 0 K (Hartree): -351.148446
Internal energy at 298.15 K (Hartree): -351.140815
Enthalpy at 298.15 K (Hartree): -351.13987
Free energy at 298.15 K (Hartree): -351.179748
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -2211.138403084
Atomization energy at 298.15 K (kcal/mol): -2226.7922425981
Atomization enthalpy at 298.15 K (kcal/mol): -2239.832507127
Atomization free energy at 298.15 K (kcal/mol): -2055.0398917531