Molecule SMILES: C1C2CC11C=CCC1C2
Rotational constants A, B, C (GHz): 3.1705, 1.73484, 1.41074
Dipole moment mu (Debye): 0.1309
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 991.0836
Zero-point vibrational energy (Hartree): 0.186984
Internal energy at 0 K (Hartree): -349.949022
Internal energy at 298.15 K (Hartree): -349.942423
Enthalpy at 298.15 K (Hartree): -349.941479
Free energy at 298.15 K (Hartree): -349.979483
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -2086.3406681821
Atomization energy at 298.15 K (kcal/mol): -2100.8649914961
Atomization enthalpy at 298.15 K (kcal/mol): -2112.719891524
Atomization free energy at 298.15 K (kcal/mol): -1943.0853835541