Molecule SMILES: CC12CCC(C1)C=C2
Rotational constants A, B, C (GHz): 3.32258, 2.21806, 1.90268
Dipole moment mu (Debye): 0.2056
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 825.3443
Zero-point vibrational energy (Hartree): 0.179876
Internal energy at 0 K (Hartree): -311.888542
Internal energy at 298.15 K (Hartree): -311.881751
Enthalpy at 298.15 K (Hartree): -311.880807
Free energy at 298.15 K (Hartree): -311.918779
Heat capacity at 298.15 K (cal/mol K): 28.654
Atomization energy at 0 K (kcal/mol): -1952.23697481
Atomization energy at 298.15 K (kcal/mol): -1965.7516361431
Atomization enthalpy at 298.15 K (kcal/mol): -1977.014167675
Atomization free energy at 298.15 K (kcal/mol): -1817.968246571