Molecule SMILES: CCC1=CC2(CC1)CC2
Rotational constants A, B, C (GHz): 3.73431, 0.93906, 0.85667
Dipole moment mu (Debye): 0.3049
Isotropic polarizability alpha (Bohr^3): 94.83
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1488.0348
Zero-point vibrational energy (Hartree): 0.206277
Internal energy at 0 K (Hartree): -351.167852
Internal energy at 298.15 K (Hartree): -351.158579
Enthalpy at 298.15 K (Hartree): -351.157635
Free energy at 298.15 K (Hartree): -351.202229
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -2223.315842738
Atomization energy at 298.15 K (kcal/mol): -2237.9393124741
Atomization enthalpy at 298.15 K (kcal/mol): -2250.980204512
Atomization free energy at 298.15 K (kcal/mol): -2069.146921582