Molecule SMILES: CCC12CC3C1C=CC23
Rotational constants A, B, C (GHz): 2.80341, 1.55326, 1.31447
Dipole moment mu (Debye): 0.2751
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1081.0267
Zero-point vibrational energy (Hartree): 0.183728
Internal energy at 0 K (Hartree): -349.908974
Internal energy at 298.15 K (Hartree): -349.90121
Enthalpy at 298.15 K (Hartree): -349.900266
Free energy at 298.15 K (Hartree): -349.941075
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -2061.21018775
Atomization energy at 298.15 K (kcal/mol): -2075.0034630791
Atomization enthalpy at 298.15 K (kcal/mol): -2086.858363107
Atomization free energy at 298.15 K (kcal/mol): -1918.9840178821