Molecule SMILES: CC12CCC1CC2
Rotational constants A, B, C (GHz): 3.39429, 3.08162, 2.18688
Dipole moment mu (Debye): 0.1272
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 714.1382
Zero-point vibrational energy (Hartree): 0.172445
Internal energy at 0 K (Hartree): -273.765811
Internal energy at 298.15 K (Hartree): -273.758822
Enthalpy at 298.15 K (Hartree): -273.757877
Free energy at 298.15 K (Hartree): -273.797156
Heat capacity at 298.15 K (cal/mol K): 27.046
Atomization energy at 0 K (kcal/mol): -1779.070218679
Atomization energy at 298.15 K (kcal/mol): -1791.5714529771
Atomization enthalpy at 298.15 K (kcal/mol): -1802.240988504
Atomization free energy at 298.15 K (kcal/mol): -1654.623888817