Molecule SMILES: CCC12CC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.21492, 1.40089, 1.29037
Dipole moment mu (Debye): 0.0993
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1101.5407
Zero-point vibrational energy (Hartree): 0.183939
Internal energy at 0 K (Hartree): -349.949288
Internal energy at 298.15 K (Hartree): -349.941443
Enthalpy at 298.15 K (Hartree): -349.940499
Free energy at 298.15 K (Hartree): -349.981379
Heat capacity at 298.15 K (cal/mol K): 32.395
Atomization energy at 0 K (kcal/mol): -2086.5075855761
Atomization energy at 298.15 K (kcal/mol): -2100.2500326761
Atomization enthalpy at 298.15 K (kcal/mol): -2112.104932704
Atomization free energy at 298.15 K (kcal/mol): -1944.2751406181