Molecule SMILES: CC1CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.62033, 1.43831, 1.25766
Dipole moment mu (Debye): 0.1628
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1047.3604
Zero-point vibrational energy (Hartree): 0.17788
Internal energy at 0 K (Hartree): -311.87469
Internal energy at 298.15 K (Hartree): -311.866946
Enthalpy at 298.15 K (Hartree): -311.866001
Free energy at 298.15 K (Hartree): -311.906682
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1943.544720142
Atomization energy at 298.15 K (kcal/mol): -1956.461365398
Atomization enthalpy at 298.15 K (kcal/mol): -1967.723269421
Atomization free energy at 298.15 K (kcal/mol): -1810.377270198