Molecule SMILES: C1CC2(C1)C1CC2C=C1
Rotational constants A, B, C (GHz): 3.32929, 1.51886, 1.34545
Dipole moment mu (Debye): 0.1902
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1044.1552
Zero-point vibrational energy (Hartree): 0.184701
Internal energy at 0 K (Hartree): -349.909452
Internal energy at 298.15 K (Hartree): -349.902178
Enthalpy at 298.15 K (Hartree): -349.901234
Free energy at 298.15 K (Hartree): -349.940891
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -2061.510137052
Atomization energy at 298.15 K (kcal/mol): -2075.6108917911
Atomization enthalpy at 298.15 K (kcal/mol): -2087.465791819
Atomization free energy at 298.15 K (kcal/mol): -1918.8685562261