Molecule SMILES: CC12CCC=C1C1CC21
Rotational constants A, B, C (GHz): 2.95315, 1.64596, 1.31543
Dipole moment mu (Debye): 0.9376
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1052.4056
Zero-point vibrational energy (Hartree): 0.183994
Internal energy at 0 K (Hartree): -349.918708
Internal energy at 298.15 K (Hartree): -349.910975
Enthalpy at 298.15 K (Hartree): -349.910031
Free energy at 298.15 K (Hartree): -349.950221
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -2067.318360356
Atomization energy at 298.15 K (kcal/mol): -2081.1310884641
Atomization enthalpy at 298.15 K (kcal/mol): -2092.985988492
Atomization free energy at 298.15 K (kcal/mol): -1924.7232151961