Molecule SMILES: C1CC=C(C1)CC2CC2
Rotational constants A, B, C (GHz): 4.22053, 0.85011, 0.75528
Dipole moment mu (Debye): 0.1777
Isotropic polarizability alpha (Bohr^3): 92.88
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1590.234
Zero-point vibrational energy (Hartree): 0.207241
Internal energy at 0 K (Hartree): -351.162473
Internal energy at 298.15 K (Hartree): -351.153448
Enthalpy at 298.15 K (Hartree): -351.152504
Free energy at 298.15 K (Hartree): -351.19719
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -2219.940471827
Atomization energy at 298.15 K (kcal/mol): -2234.7195637951
Atomization enthalpy at 298.15 K (kcal/mol): -2247.760455833
Atomization free energy at 298.15 K (kcal/mol): -2065.984903731