Molecule SMILES: CC12CC1C1=CCCC21
Rotational constants A, B, C (GHz): 3.43092, 1.37968, 1.1608
Dipole moment mu (Debye): 0.6029
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1143.9369
Zero-point vibrational energy (Hartree): 0.183822
Internal energy at 0 K (Hartree): -349.92085
Internal energy at 298.15 K (Hartree): -349.912993
Enthalpy at 298.15 K (Hartree): -349.912049
Free energy at 298.15 K (Hartree): -349.952706
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -2068.662484634
Atomization energy at 298.15 K (kcal/mol): -2082.397401626
Atomization enthalpy at 298.15 K (kcal/mol): -2094.252301654
Atomization free energy at 298.15 K (kcal/mol): -1926.282575061